REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3a0b_1_o DATA FIRST_RESID 5030 DATA SEQUENCE TLTYDDIVGT GLANKcPTLD DTARGAYPID SSQTYRIARL cLQPTTFLVK DATA SEQUENCE EEPKNKRQEA EFVPTKLVTR ETTSLDQIQG ELKVNSDGSL TFVEEDGIDF DATA SEQUENCE QPVTVQMAGG ERIPLLFTVK NLVASTQPNV TSITTSTDFK GEFNVPSYRT DATA SEQUENCE ANFLDPKGRG LASGYDSAIA LPQAKEEELA RANVKRFSLT KGQISLNVAK DATA SEQUENCE VDGRTGEIAG TFESEQLSDD DMGAHEPHEV KIQGVFYASI EP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5030 T HA 0.000 nan 4.350 nan 0.000 0.228 5030 T C 0.000 174.706 174.700 0.011 0.000 1.109 5030 T CA 0.000 62.106 62.100 0.010 0.000 1.349 5030 T CB 0.000 68.871 68.868 0.005 0.000 0.612 5031 L N -0.066 121.165 121.223 0.014 0.000 2.354 5031 L HA 0.983 5.324 4.340 0.002 0.000 0.269 5031 L C -0.640 176.247 176.870 0.028 0.000 1.005 5031 L CA -0.903 53.945 54.840 0.014 0.000 0.819 5031 L CB 1.883 43.946 42.059 0.006 0.000 1.311 5031 L HN 0.061 nan 8.230 nan 0.000 0.423 5032 T N -0.539 114.033 114.554 0.030 0.000 2.940 5032 T HA 0.262 4.613 4.350 0.002 0.000 0.288 5032 T C 0.599 175.343 174.700 0.074 0.000 1.033 5032 T CA -0.215 61.922 62.100 0.062 0.000 1.033 5032 T CB 0.964 69.871 68.868 0.064 0.000 1.079 5032 T HN 0.626 nan 8.240 nan 0.000 0.496 5033 Y N 2.920 123.224 120.300 0.007 0.000 2.181 5033 Y HA -0.297 4.254 4.550 0.002 0.000 0.279 5033 Y C 1.623 177.528 175.900 0.008 0.000 1.228 5033 Y CA 2.763 60.868 58.100 0.008 0.000 1.164 5033 Y CB -0.447 38.018 38.460 0.009 0.000 0.959 5033 Y HN 0.803 nan 8.280 nan 0.000 0.521 5034 D N -0.131 120.207 120.400 -0.104 0.000 2.078 5034 D HA -0.168 4.473 4.640 0.002 0.000 0.193 5034 D C 1.797 178.002 176.300 -0.159 0.000 0.990 5034 D CA 1.761 55.654 54.000 -0.178 0.000 0.827 5034 D CB -0.460 40.319 40.800 -0.036 0.000 0.975 5034 D HN 0.372 nan 8.370 nan 0.000 0.451 5035 D N -0.218 120.135 120.400 -0.078 0.000 2.200 5035 D HA -0.187 4.455 4.640 0.002 0.000 0.192 5035 D C 1.817 178.068 176.300 -0.082 0.000 1.008 5035 D CA 1.070 55.034 54.000 -0.060 0.000 0.872 5035 D CB -0.241 40.543 40.800 -0.028 0.000 0.923 5035 D HN 0.333 nan 8.370 nan 0.000 0.447 5036 I N -0.288 120.215 120.570 -0.111 0.000 3.462 5036 I HA 0.002 4.174 4.170 0.002 0.000 0.290 5036 I C 0.887 176.903 176.117 -0.169 0.000 1.236 5036 I CA -0.057 61.179 61.300 -0.106 0.000 1.418 5036 I CB 0.019 37.982 38.000 -0.062 0.000 1.102 5036 I HN -0.206 nan 8.210 nan 0.000 0.441 5037 V N 3.033 122.754 119.914 -0.322 0.000 2.625 5037 V HA 0.081 4.202 4.120 0.002 0.000 0.305 5037 V C 1.603 177.589 176.094 -0.180 0.000 1.055 5037 V CA 1.372 63.443 62.300 -0.381 0.000 1.209 5037 V CB -0.102 31.371 31.823 -0.583 0.000 0.877 5037 V HN 0.807 nan 8.190 nan 0.000 0.489 5038 G N 3.910 112.641 108.800 -0.115 0.000 2.228 5038 G HA2 -0.417 3.544 3.960 0.002 0.000 0.270 5038 G HA3 -0.417 3.544 3.960 0.002 0.000 0.270 5038 G C 0.960 175.832 174.900 -0.046 0.000 0.976 5038 G CA 1.627 46.691 45.100 -0.060 0.000 0.636 5038 G HN 1.536 nan 8.290 nan 0.000 0.542 5039 T N -2.190 112.330 114.554 -0.056 0.000 2.588 5039 T HA 0.290 4.642 4.350 0.002 0.000 0.261 5039 T C 2.317 177.005 174.700 -0.021 0.000 1.069 5039 T CA 2.162 64.239 62.100 -0.038 0.000 1.172 5039 T CB -0.446 68.397 68.868 -0.042 0.000 0.863 5039 T HN 2.291 nan 8.240 nan 0.000 0.408 5040 G N 0.765 109.557 108.800 -0.014 0.000 2.462 5040 G HA2 0.172 4.134 3.960 0.002 0.000 0.124 5040 G HA3 0.172 4.134 3.960 0.002 0.000 0.124 5040 G C 0.173 175.077 174.900 0.006 0.000 1.062 5040 G CA 0.074 45.174 45.100 0.000 0.000 0.764 5040 G HN 1.229 nan 8.290 nan 0.000 0.485 5041 L N -4.274 116.953 121.223 0.006 0.000 3.617 5041 L HA 0.780 5.122 4.340 0.002 0.000 0.336 5041 L C 2.142 179.026 176.870 0.023 0.000 1.141 5041 L CA 1.474 56.321 54.840 0.012 0.000 1.225 5041 L CB -0.545 41.514 42.059 0.000 0.000 1.725 5041 L HN 0.633 nan 8.230 nan 0.000 0.621 5042 A N 0.791 123.624 122.820 0.021 0.000 2.186 5042 A HA -0.127 4.195 4.320 0.002 0.000 0.219 5042 A C 1.780 179.396 177.584 0.052 0.000 1.159 5042 A CA 1.915 53.974 52.037 0.038 0.000 0.680 5042 A CB -0.892 18.132 19.000 0.039 0.000 0.787 5042 A HN 0.605 nan 8.150 nan 0.000 0.467 5043 N N -0.579 118.152 118.700 0.052 0.000 2.214 5043 N HA 0.091 4.832 4.740 0.002 0.000 0.214 5043 N C -0.581 174.975 175.510 0.078 0.000 1.132 5043 N CA 0.073 53.163 53.050 0.067 0.000 0.856 5043 N CB 0.120 38.648 38.487 0.068 0.000 1.020 5043 N HN 0.300 nan 8.380 nan 0.000 0.509 5044 K N 0.385 120.824 120.400 0.065 0.000 2.358 5044 K HA 0.364 4.686 4.320 0.002 0.000 0.260 5044 K C -0.471 176.171 176.600 0.070 0.000 0.956 5044 K CA -0.732 55.596 56.287 0.068 0.000 0.834 5044 K CB 1.568 34.093 32.500 0.041 0.000 1.102 5044 K HN 0.040 nan 8.250 nan 0.000 0.431 5045 c N 3.216 121.877 118.600 0.102 0.000 2.727 5045 c HA 0.106 4.677 4.570 0.002 0.000 0.401 5045 c C -1.640 172.473 174.090 0.038 0.000 1.294 5045 c CA -0.968 55.439 56.329 0.129 0.000 2.134 5045 c CB -0.898 41.736 42.510 0.208 0.000 2.724 5045 c HN 0.598 nan 8.230 nan 0.000 0.677 5046 P HA 0.252 nan 4.420 nan 0.000 0.267 5046 P C -0.189 176.910 177.300 -0.335 0.000 1.200 5046 P CA 0.802 63.749 63.100 -0.255 0.000 0.772 5046 P CB 0.294 31.690 31.700 -0.507 0.000 0.855 5047 T N 1.252 115.657 114.554 -0.248 0.000 2.762 5047 T HA 0.516 4.867 4.350 0.002 0.000 0.303 5047 T C 0.409 174.962 174.700 -0.246 0.000 0.977 5047 T CA -0.639 61.339 62.100 -0.204 0.000 0.961 5047 T CB -0.602 68.194 68.868 -0.121 0.000 0.944 5047 T HN 0.439 nan 8.240 nan 0.000 0.481 5048 L N 2.359 123.413 121.223 -0.280 0.000 2.623 5048 L HA 0.578 4.919 4.340 0.002 0.000 0.281 5048 L C 0.839 177.629 176.870 -0.133 0.000 1.150 5048 L CA -0.366 54.337 54.840 -0.229 0.000 0.965 5048 L CB -1.800 40.144 42.059 -0.192 0.000 1.303 5048 L HN 1.149 nan 8.230 nan 0.000 0.467 5049 D N 2.324 122.658 120.400 -0.111 0.000 4.428 5049 D HA 0.331 4.972 4.640 0.002 0.000 0.170 5049 D C 0.528 176.794 176.300 -0.057 0.000 1.041 5049 D CA 0.961 54.918 54.000 -0.072 0.000 0.673 5049 D CB -0.875 39.893 40.800 -0.053 0.000 1.183 5049 D HN 1.922 nan 8.370 nan 0.000 0.623 5050 D N 0.334 120.704 120.400 -0.049 0.000 2.443 5050 D HA 0.656 5.297 4.640 0.002 0.000 0.234 5050 D C 1.564 177.847 176.300 -0.028 0.000 1.172 5050 D CA 1.340 55.318 54.000 -0.038 0.000 0.878 5050 D CB -0.576 40.205 40.800 -0.032 0.000 1.204 5050 D HN 2.266 nan 8.370 nan 0.000 0.453 5051 T N -1.879 112.662 114.554 -0.022 0.000 3.245 5051 T HA 0.473 4.824 4.350 0.002 0.000 0.434 5051 T C 0.288 174.982 174.700 -0.010 0.000 0.770 5051 T CA 1.205 63.297 62.100 -0.014 0.000 2.278 5051 T CB -1.996 66.865 68.868 -0.011 0.000 1.692 5051 T HN 2.434 nan 8.240 nan 0.000 0.677 5052 A N 0.402 123.218 122.820 -0.006 0.000 2.392 5052 A HA 0.822 5.143 4.320 0.002 0.000 0.289 5052 A C 0.662 178.250 177.584 0.008 0.000 1.309 5052 A CA 0.808 52.846 52.037 0.002 0.000 0.920 5052 A CB -0.575 18.425 19.000 -0.000 0.000 1.395 5052 A HN 2.246 nan 8.150 nan 0.000 0.511 5053 R N 0.547 121.054 120.500 0.011 0.000 2.362 5053 R HA 0.572 4.913 4.340 0.002 0.000 0.227 5053 R C 1.113 177.429 176.300 0.026 0.000 0.905 5053 R CA 1.008 57.117 56.100 0.016 0.000 1.067 5053 R CB -0.318 29.988 30.300 0.010 0.000 1.078 5053 R HN 1.935 nan 8.270 nan 0.000 0.516 5054 G N 0.271 109.089 108.800 0.029 0.000 2.432 5054 G HA2 0.462 4.423 3.960 0.002 0.000 0.239 5054 G HA3 0.462 4.423 3.960 0.002 0.000 0.239 5054 G C 0.408 175.342 174.900 0.056 0.000 1.291 5054 G CA 0.338 45.459 45.100 0.035 0.000 0.863 5054 G HN 0.824 nan 8.290 nan 0.000 0.560 5055 A N 1.490 124.344 122.820 0.057 0.000 2.242 5055 A HA 0.633 4.954 4.320 0.002 0.000 0.304 5055 A C -0.868 176.792 177.584 0.127 0.000 1.100 5055 A CA -0.604 51.485 52.037 0.087 0.000 0.860 5055 A CB 0.737 19.773 19.000 0.060 0.000 1.168 5055 A HN 0.842 nan 8.150 nan 0.000 0.503 5056 Y N 1.627 121.934 120.300 0.011 0.000 2.328 5056 Y HA 0.520 5.071 4.550 0.003 0.000 0.337 5056 Y C -2.347 173.537 175.900 -0.027 0.000 1.008 5056 Y CA -2.411 55.693 58.100 0.007 0.000 1.129 5056 Y CB 1.661 40.129 38.460 0.013 0.000 1.185 5056 Y HN 0.425 nan 8.280 nan 0.000 0.476 5057 P HA 0.281 nan 4.420 nan 0.000 0.288 5057 P C -0.698 176.328 177.300 -0.457 0.000 1.267 5057 P CA -0.187 62.722 63.100 -0.317 0.000 0.815 5057 P CB 1.979 33.549 31.700 -0.216 0.000 0.989 5058 I N -0.769 119.634 120.570 -0.277 0.000 2.924 5058 I HA 0.493 4.664 4.170 0.002 0.000 0.316 5058 I C 0.103 176.203 176.117 -0.028 0.000 1.014 5058 I CA -0.616 60.496 61.300 -0.313 0.000 1.106 5058 I CB 1.431 39.273 38.000 -0.263 0.000 1.311 5058 I HN 0.122 nan 8.210 nan 0.000 0.502 5059 D N 0.152 120.660 120.400 0.180 0.000 3.154 5059 D HA 0.064 4.705 4.640 0.002 0.000 0.278 5059 D C 1.198 177.572 176.300 0.124 0.000 1.460 5059 D CA 1.736 55.840 54.000 0.173 0.000 1.114 5059 D CB 1.161 42.101 40.800 0.233 0.000 1.151 5059 D HN 0.809 nan 8.370 nan 0.000 0.376 5060 S N -1.487 114.313 115.700 0.166 0.000 2.417 5060 S HA -0.184 4.287 4.470 0.002 0.000 0.260 5060 S C 1.061 175.711 174.600 0.082 0.000 1.333 5060 S CA 1.547 59.813 58.200 0.110 0.000 1.219 5060 S CB -1.920 61.321 63.200 0.068 0.000 1.510 5060 S HN 0.221 nan 8.310 nan 0.000 0.656 5061 S N -0.030 115.721 115.700 0.085 0.000 2.497 5061 S HA 0.399 4.870 4.470 0.002 0.000 0.221 5061 S C 0.347 174.967 174.600 0.033 0.000 1.037 5061 S CA 0.748 58.977 58.200 0.048 0.000 0.920 5061 S CB 0.131 63.355 63.200 0.040 0.000 0.800 5061 S HN 0.745 nan 8.310 nan 0.000 0.505 5062 Q N 0.879 120.712 119.800 0.054 0.000 2.394 5062 Q HA 0.464 4.805 4.340 0.002 0.000 0.273 5062 Q C -1.548 174.439 176.000 -0.021 0.000 1.089 5062 Q CA -0.574 55.199 55.803 -0.051 0.000 0.812 5062 Q CB 2.022 30.664 28.738 -0.161 0.000 1.353 5062 Q HN 0.245 nan 8.270 nan 0.000 0.438 5063 T N 2.856 117.354 114.554 -0.094 0.000 2.829 5063 T HA 0.461 4.813 4.350 0.002 0.000 0.282 5063 T C -1.100 173.546 174.700 -0.089 0.000 0.990 5063 T CA -0.185 61.926 62.100 0.019 0.000 1.028 5063 T CB 0.306 69.185 68.868 0.018 0.000 0.951 5063 T HN 0.340 nan 8.240 nan 0.000 0.460 5064 Y N 1.084 121.430 120.300 0.076 0.000 2.631 5064 Y HA 0.835 5.386 4.550 0.002 0.000 0.328 5064 Y C 0.507 176.447 175.900 0.066 0.000 1.118 5064 Y CA -1.323 56.832 58.100 0.092 0.000 1.206 5064 Y CB 1.425 39.975 38.460 0.151 0.000 1.337 5064 Y HN 0.519 nan 8.280 nan 0.000 0.515 5065 R N 0.994 121.631 120.500 0.229 0.000 2.692 5065 R HA 0.616 4.957 4.340 0.002 0.000 0.269 5065 R C -2.163 174.210 176.300 0.121 0.000 1.030 5065 R CA -0.765 55.414 56.100 0.132 0.000 0.882 5065 R CB 1.225 31.561 30.300 0.060 0.000 1.250 5065 R HN 0.711 nan 8.270 nan 0.000 0.465 5066 I N 1.664 122.303 120.570 0.114 0.000 2.464 5066 I HA 0.592 4.763 4.170 0.002 0.000 0.277 5066 I C 0.828 176.949 176.117 0.006 0.000 1.040 5066 I CA -0.493 60.833 61.300 0.043 0.000 1.153 5066 I CB 1.750 39.751 38.000 0.002 0.000 1.274 5066 I HN 0.791 nan 8.210 nan 0.000 0.469 5067 A N 6.838 129.643 122.820 -0.024 0.000 1.916 5067 A HA -0.241 4.081 4.320 0.002 0.000 0.224 5067 A C 1.236 178.786 177.584 -0.057 0.000 1.366 5067 A CA 2.294 54.310 52.037 -0.034 0.000 0.692 5067 A CB -0.427 18.553 19.000 -0.034 0.000 0.841 5067 A HN 0.915 nan 8.150 nan 0.000 0.480 5068 R N -2.038 118.386 120.500 -0.127 0.000 2.533 5068 R HA 0.679 5.021 4.340 0.002 0.000 0.288 5068 R C -1.481 174.656 176.300 -0.271 0.000 1.039 5068 R CA -0.879 55.127 56.100 -0.158 0.000 0.909 5068 R CB 1.012 31.229 30.300 -0.138 0.000 1.195 5068 R HN 0.276 nan 8.270 nan 0.000 0.438 5069 L N 2.600 123.701 121.223 -0.203 0.000 2.322 5069 L HA 0.678 5.019 4.340 0.002 0.000 0.279 5069 L C -1.287 175.467 176.870 -0.194 0.000 1.036 5069 L CA -0.607 54.069 54.840 -0.274 0.000 0.807 5069 L CB 1.807 43.675 42.059 -0.318 0.000 1.226 5069 L HN 0.911 nan 8.230 nan 0.000 0.433 5070 c N 5.553 124.081 118.600 -0.120 0.000 2.608 5070 c HA 0.740 5.311 4.570 0.002 0.000 0.325 5070 c C -1.326 172.809 174.090 0.074 0.000 1.147 5070 c CA -0.697 55.627 56.329 -0.008 0.000 1.359 5070 c CB 0.941 43.511 42.510 0.099 0.000 1.912 5070 c HN 0.751 nan 8.230 nan 0.000 0.466 5071 L N 5.450 126.672 121.223 -0.002 0.000 2.442 5071 L HA 0.509 4.850 4.340 0.002 0.000 0.261 5071 L C -0.087 177.019 176.870 0.393 0.000 1.000 5071 L CA 0.258 55.130 54.840 0.053 0.000 0.882 5071 L CB 1.127 42.755 42.059 -0.718 0.000 1.207 5071 L HN 0.715 nan 8.230 nan 0.000 0.443 5072 Q N 5.231 125.338 119.800 0.511 0.000 2.243 5072 Q HA 0.561 4.902 4.340 0.002 0.000 0.252 5072 Q C -2.500 173.750 176.000 0.416 0.000 0.909 5072 Q CA -1.619 54.418 55.803 0.391 0.000 0.922 5072 Q CB 2.151 31.031 28.738 0.237 0.000 1.215 5072 Q HN 0.246 nan 8.270 nan 0.000 0.427 5073 P HA 0.280 nan 4.420 nan 0.000 0.285 5073 P C -0.668 176.627 177.300 -0.008 0.000 1.285 5073 P CA -0.369 62.757 63.100 0.042 0.000 0.854 5073 P CB 2.180 33.800 31.700 -0.134 0.000 1.180 5074 T N -1.128 113.364 114.554 -0.103 0.000 3.114 5074 T HA 0.167 4.518 4.350 0.002 0.000 0.240 5074 T C 0.362 175.064 174.700 0.003 0.000 0.983 5074 T CA 0.960 63.031 62.100 -0.048 0.000 1.151 5074 T CB -0.155 68.659 68.868 -0.090 0.000 0.974 5074 T HN 0.714 nan 8.240 nan 0.000 0.442 5075 T N 0.050 114.584 114.554 -0.033 0.000 2.982 5075 T HA 0.688 5.039 4.350 0.002 0.000 0.321 5075 T C -1.249 173.476 174.700 0.042 0.000 1.229 5075 T CA -0.831 61.309 62.100 0.067 0.000 1.044 5075 T CB 1.161 70.029 68.868 0.000 0.000 1.184 5075 T HN 0.099 nan 8.240 nan 0.000 0.477 5076 F N 1.138 120.991 119.950 -0.162 0.000 2.432 5076 F HA 0.761 5.290 4.527 0.003 0.000 0.329 5076 F C -0.493 175.201 175.800 -0.176 0.000 1.076 5076 F CA -1.232 56.660 58.000 -0.181 0.000 1.018 5076 F CB 1.520 40.426 39.000 -0.156 0.000 1.201 5076 F HN 0.320 nan 8.300 nan 0.000 0.489 5077 L N 2.907 124.079 121.223 -0.084 0.000 2.438 5077 L HA 0.497 4.839 4.340 0.002 0.000 0.270 5077 L C -0.788 175.988 176.870 -0.158 0.000 0.972 5077 L CA -0.471 54.248 54.840 -0.200 0.000 0.831 5077 L CB 1.670 43.429 42.059 -0.500 0.000 1.273 5077 L HN 0.244 nan 8.230 nan 0.000 0.405 5078 V N 2.193 122.161 119.914 0.090 0.000 2.472 5078 V HA 0.401 4.522 4.120 0.002 0.000 0.290 5078 V C 0.280 176.619 176.094 0.407 0.000 1.037 5078 V CA -0.910 61.522 62.300 0.220 0.000 0.908 5078 V CB 1.825 33.717 31.823 0.114 0.000 0.985 5078 V HN 0.636 nan 8.190 nan 0.000 0.454 5079 K N 3.800 124.442 120.400 0.404 0.000 2.349 5079 K HA 0.217 4.538 4.320 0.002 0.000 0.288 5079 K C 0.178 176.712 176.600 -0.111 0.000 1.058 5079 K CA -0.206 56.087 56.287 0.009 0.000 0.953 5079 K CB 0.454 32.775 32.500 -0.298 0.000 0.997 5079 K HN 0.699 nan 8.250 nan 0.000 0.477 5080 E N 3.000 123.141 120.200 -0.098 0.000 2.392 5080 E HA -0.031 4.321 4.350 0.002 0.000 0.264 5080 E C -0.527 175.979 176.600 -0.156 0.000 1.024 5080 E CA 0.129 56.456 56.400 -0.122 0.000 0.903 5080 E CB 0.650 30.311 29.700 -0.065 0.000 0.963 5080 E HN 0.453 nan 8.360 nan 0.000 0.432 5081 E N 4.001 124.101 120.200 -0.166 0.000 2.069 5081 E HA 0.165 4.516 4.350 0.002 0.000 0.254 5081 E C -2.026 174.538 176.600 -0.060 0.000 1.088 5081 E CA -1.637 54.695 56.400 -0.114 0.000 1.017 5081 E CB -0.253 29.394 29.700 -0.088 0.000 1.226 5081 E HN 0.353 nan 8.360 nan 0.000 0.458 5082 P HA 0.043 nan 4.420 nan 0.000 0.265 5082 P C 0.534 177.821 177.300 -0.023 0.000 1.193 5082 P CA -0.101 62.978 63.100 -0.036 0.000 0.765 5082 P CB 1.510 33.186 31.700 -0.040 0.000 0.823 5083 K N 1.219 121.611 120.400 -0.013 0.000 2.032 5083 K HA -0.064 4.257 4.320 0.002 0.000 0.209 5083 K C 1.033 177.628 176.600 -0.009 0.000 1.048 5083 K CA 0.874 57.157 56.287 -0.006 0.000 0.927 5083 K CB -0.210 32.289 32.500 -0.001 0.000 0.712 5083 K HN 0.511 nan 8.250 nan 0.000 0.441 5084 N N 1.481 120.173 118.700 -0.012 0.000 2.415 5084 N HA -0.037 4.704 4.740 0.002 0.000 0.248 5084 N C 0.931 176.430 175.510 -0.018 0.000 1.271 5084 N CA 0.319 53.361 53.050 -0.013 0.000 0.913 5084 N CB 1.100 39.579 38.487 -0.013 0.000 1.129 5084 N HN 0.205 nan 8.380 nan 0.000 0.444 5085 K N 1.008 121.398 120.400 -0.017 0.000 2.159 5085 K HA 0.076 4.397 4.320 0.002 0.000 0.210 5085 K C 1.124 177.710 176.600 -0.023 0.000 1.026 5085 K CA 0.135 56.410 56.287 -0.020 0.000 0.959 5085 K CB -0.233 32.258 32.500 -0.015 0.000 0.890 5085 K HN 0.391 nan 8.250 nan 0.000 0.459 5086 R N 1.120 121.609 120.500 -0.019 0.000 2.389 5086 R HA 0.017 4.358 4.340 0.002 0.000 0.210 5086 R C 0.089 176.376 176.300 -0.021 0.000 1.157 5086 R CA 0.438 56.526 56.100 -0.019 0.000 1.169 5086 R CB -0.365 29.926 30.300 -0.015 0.000 1.004 5086 R HN 0.226 nan 8.270 nan 0.000 0.482 5087 Q N 2.063 121.848 119.800 -0.025 0.000 2.851 5087 Q HA 0.086 4.427 4.340 0.002 0.000 0.331 5087 Q C -1.193 174.785 176.000 -0.037 0.000 0.979 5087 Q CA -0.473 55.314 55.803 -0.026 0.000 0.955 5087 Q CB 0.635 29.360 28.738 -0.022 0.000 1.298 5087 Q HN 0.359 nan 8.270 nan 0.000 0.432 5088 E N -0.449 119.726 120.200 -0.042 0.000 3.388 5088 E HA -0.187 4.165 4.350 0.002 0.000 0.340 5088 E C -0.396 176.156 176.600 -0.080 0.000 0.735 5088 E CA 0.972 57.336 56.400 -0.060 0.000 1.152 5088 E CB -0.221 29.445 29.700 -0.056 0.000 0.865 5088 E HN 0.483 nan 8.360 nan 0.000 0.490 5089 A N 2.134 124.887 122.820 -0.113 0.000 2.498 5089 A HA 0.295 4.616 4.320 0.002 0.000 0.239 5089 A C 0.298 177.773 177.584 -0.182 0.000 1.068 5089 A CA 0.199 52.143 52.037 -0.154 0.000 0.766 5089 A CB 0.402 19.278 19.000 -0.206 0.000 1.003 5089 A HN 0.646 nan 8.150 nan 0.000 0.497 5090 E N 0.646 120.753 120.200 -0.155 0.000 2.221 5090 E HA 0.586 4.938 4.350 0.002 0.000 0.268 5090 E C -1.543 175.013 176.600 -0.073 0.000 0.933 5090 E CA -0.445 55.895 56.400 -0.100 0.000 0.809 5090 E CB 0.952 30.633 29.700 -0.032 0.000 1.190 5090 E HN 0.458 nan 8.360 nan 0.000 0.406 5091 F N 3.452 123.391 119.950 -0.019 0.000 2.307 5091 F HA 0.312 4.840 4.527 0.002 0.000 0.369 5091 F C -0.112 175.682 175.800 -0.010 0.000 1.076 5091 F CA -1.063 56.928 58.000 -0.015 0.000 1.149 5091 F CB 1.225 40.220 39.000 -0.008 0.000 1.410 5091 F HN 0.239 nan 8.300 nan 0.000 0.481 5092 V N 6.432 126.472 119.914 0.210 0.000 2.953 5092 V HA 0.429 4.550 4.120 0.002 0.000 0.304 5092 V C -2.039 174.094 176.094 0.066 0.000 1.073 5092 V CA -1.825 60.536 62.300 0.101 0.000 1.064 5092 V CB 1.543 33.404 31.823 0.064 0.000 1.047 5092 V HN 0.391 nan 8.190 nan 0.000 0.478 5093 P HA 0.341 nan 4.420 nan 0.000 0.292 5093 P C -0.943 176.366 177.300 0.016 0.000 1.283 5093 P CA -0.154 62.956 63.100 0.018 0.000 0.835 5093 P CB 1.456 33.161 31.700 0.009 0.000 1.017 5094 T N -0.053 114.510 114.554 0.015 0.000 2.938 5094 T HA 0.624 4.976 4.350 0.002 0.000 0.285 5094 T C -0.338 174.335 174.700 -0.044 0.000 1.028 5094 T CA -0.792 61.301 62.100 -0.012 0.000 1.005 5094 T CB 1.095 69.950 68.868 -0.021 0.000 1.157 5094 T HN 0.058 nan 8.240 nan 0.000 0.550 5095 K N 1.132 121.489 120.400 -0.071 0.000 2.307 5095 K HA 0.502 4.823 4.320 0.002 0.000 0.263 5095 K C -0.773 175.739 176.600 -0.147 0.000 0.973 5095 K CA -0.933 55.302 56.287 -0.086 0.000 0.846 5095 K CB 1.159 33.628 32.500 -0.052 0.000 1.100 5095 K HN 0.614 nan 8.250 nan 0.000 0.438 5096 L N 5.142 126.253 121.223 -0.186 0.000 2.791 5096 L HA -0.037 4.305 4.340 0.002 0.000 0.276 5096 L C 0.712 177.494 176.870 -0.148 0.000 1.136 5096 L CA 0.652 55.346 54.840 -0.244 0.000 1.008 5096 L CB -0.024 41.923 42.059 -0.186 0.000 1.348 5096 L HN 0.655 nan 8.230 nan 0.000 0.476 5097 V N 4.012 123.839 119.914 -0.144 0.000 2.500 5097 V HA 0.026 4.147 4.120 0.002 0.000 0.243 5097 V C 1.268 177.328 176.094 -0.056 0.000 1.039 5097 V CA 1.157 63.410 62.300 -0.079 0.000 1.053 5097 V CB 0.085 31.872 31.823 -0.060 0.000 0.695 5097 V HN 0.903 nan 8.190 nan 0.000 0.463 5098 T N 3.512 118.027 114.554 -0.065 0.000 2.867 5098 T HA 0.146 4.497 4.350 0.002 0.000 0.297 5098 T C 0.232 174.919 174.700 -0.022 0.000 0.989 5098 T CA 0.055 62.140 62.100 -0.025 0.000 1.159 5098 T CB -0.140 68.721 68.868 -0.011 0.000 0.928 5098 T HN 0.461 nan 8.240 nan 0.000 0.538 5099 R N 2.940 123.439 120.500 -0.002 0.000 2.583 5099 R HA -0.021 4.320 4.340 0.002 0.000 0.274 5099 R C 0.810 177.118 176.300 0.013 0.000 0.998 5099 R CA -0.129 55.973 56.100 0.003 0.000 1.081 5099 R CB 0.265 30.572 30.300 0.012 0.000 0.940 5099 R HN 0.699 nan 8.270 nan 0.000 0.413 5100 E N 2.419 122.627 120.200 0.013 0.000 3.471 5100 E HA -0.227 4.124 4.350 0.002 0.000 0.240 5100 E C -0.421 176.209 176.600 0.049 0.000 0.916 5100 E CA 1.205 57.624 56.400 0.031 0.000 0.943 5100 E CB 0.131 29.849 29.700 0.029 0.000 0.889 5100 E HN 0.781 nan 8.360 nan 0.000 0.575 5101 T N 0.149 114.744 114.554 0.068 0.000 4.441 5101 T HA -0.007 4.344 4.350 0.002 0.000 0.323 5101 T C 0.446 175.221 174.700 0.124 0.000 0.885 5101 T CA 0.041 62.193 62.100 0.086 0.000 0.878 5101 T CB 0.142 69.059 68.868 0.081 0.000 1.042 5101 T HN 0.275 nan 8.240 nan 0.000 0.485 5102 T N 1.237 115.879 114.554 0.148 0.000 3.278 5102 T HA 0.423 4.775 4.350 0.002 0.000 0.251 5102 T C 0.135 175.011 174.700 0.294 0.000 1.039 5102 T CA -0.044 62.197 62.100 0.234 0.000 0.935 5102 T CB -0.308 68.712 68.868 0.252 0.000 1.034 5102 T HN 0.390 nan 8.240 nan 0.000 0.575 5103 S N 0.742 116.564 115.700 0.203 0.000 2.578 5103 S HA 0.694 5.165 4.470 0.002 0.000 0.301 5103 S C -0.769 173.877 174.600 0.077 0.000 1.091 5103 S CA -0.711 57.600 58.200 0.186 0.000 1.032 5103 S CB 1.295 64.585 63.200 0.150 0.000 1.064 5103 S HN 0.395 nan 8.310 nan 0.000 0.508 5104 L N 2.811 124.048 121.223 0.023 0.000 2.318 5104 L HA 0.554 4.895 4.340 0.002 0.000 0.277 5104 L C -0.887 175.936 176.870 -0.078 0.000 1.008 5104 L CA -0.523 54.252 54.840 -0.109 0.000 0.846 5104 L CB 1.014 42.926 42.059 -0.245 0.000 1.220 5104 L HN 0.457 nan 8.230 nan 0.000 0.423 5105 D N 3.987 124.348 120.400 -0.065 0.000 2.696 5105 D HA 0.354 4.995 4.640 0.002 0.000 0.251 5105 D C -0.883 175.382 176.300 -0.058 0.000 1.188 5105 D CA -0.072 53.908 54.000 -0.033 0.000 0.876 5105 D CB 1.461 42.274 40.800 0.022 0.000 1.334 5105 D HN 0.488 nan 8.370 nan 0.000 0.540 5106 Q N 2.167 121.927 119.800 -0.067 0.000 2.131 5106 Q HA -0.035 4.307 4.340 0.002 0.000 0.275 5106 Q C -0.945 175.008 176.000 -0.078 0.000 1.075 5106 Q CA 0.310 56.075 55.803 -0.064 0.000 0.534 5106 Q CB -1.137 27.573 28.738 -0.048 0.000 0.855 5106 Q HN 0.543 nan 8.270 nan 0.000 0.331 5107 I N 0.273 120.800 120.570 -0.071 0.000 3.145 5107 I HA 0.693 4.864 4.170 0.002 0.000 0.313 5107 I C 0.067 176.195 176.117 0.018 0.000 1.122 5107 I CA -0.960 60.313 61.300 -0.045 0.000 0.987 5107 I CB 2.196 40.162 38.000 -0.058 0.000 1.236 5107 I HN 0.374 nan 8.210 nan 0.000 0.453 5108 Q N 1.427 121.250 119.800 0.039 0.000 2.829 5108 Q HA 0.637 4.979 4.340 0.002 0.000 0.296 5108 Q C -1.134 174.768 176.000 -0.163 0.000 0.893 5108 Q CA -1.099 54.729 55.803 0.041 0.000 0.772 5108 Q CB 2.318 31.053 28.738 -0.005 0.000 1.489 5108 Q HN 1.029 nan 8.270 nan 0.000 0.420 5109 G N 1.244 109.852 108.800 -0.320 0.000 2.348 5109 G HA2 0.163 4.125 3.960 0.002 0.000 0.196 5109 G HA3 0.163 4.125 3.960 0.002 0.000 0.196 5109 G C -0.896 173.682 174.900 -0.537 0.000 2.862 5109 G CA -0.216 44.597 45.100 -0.479 0.000 0.802 5109 G HN 0.821 nan 8.290 nan 0.000 0.500 5110 E N -0.006 120.050 120.200 -0.240 0.000 1.178 5110 E HA -0.234 4.118 4.350 0.002 0.000 0.367 5110 E C -0.272 176.271 176.600 -0.094 0.000 0.601 5110 E CA 0.356 56.683 56.400 -0.122 0.000 1.383 5110 E CB 0.182 29.830 29.700 -0.087 0.000 0.322 5110 E HN 0.908 nan 8.360 nan 0.000 0.379 5111 L N 6.114 127.375 121.223 0.062 0.000 2.407 5111 L HA 0.247 4.589 4.340 0.002 0.000 0.261 5111 L C -0.230 176.730 176.870 0.150 0.000 1.108 5111 L CA -0.148 54.786 54.840 0.157 0.000 0.995 5111 L CB 0.231 42.434 42.059 0.240 0.000 1.349 5111 L HN 0.341 nan 8.230 nan 0.000 0.423 5112 K N 2.547 123.008 120.400 0.101 0.000 2.185 5112 K HA 0.529 4.850 4.320 0.002 0.000 0.271 5112 K C -0.937 175.725 176.600 0.104 0.000 1.013 5112 K CA -0.793 55.552 56.287 0.097 0.000 0.943 5112 K CB 1.441 33.973 32.500 0.055 0.000 0.998 5112 K HN 0.218 nan 8.250 nan 0.000 0.468 5113 V N 4.217 124.191 119.914 0.101 0.000 2.333 5113 V HA 0.078 4.199 4.120 0.002 0.000 0.274 5113 V C -0.261 175.870 176.094 0.061 0.000 1.028 5113 V CA -1.052 61.297 62.300 0.082 0.000 0.851 5113 V CB 0.411 32.285 31.823 0.085 0.000 1.000 5113 V HN 0.915 nan 8.190 nan 0.000 0.456 5114 N N 3.165 121.895 118.700 0.050 0.000 2.381 5114 N HA 0.053 4.794 4.740 0.002 0.000 0.254 5114 N C 0.609 176.137 175.510 0.030 0.000 1.264 5114 N CA -0.348 52.724 53.050 0.037 0.000 0.942 5114 N CB 0.557 39.064 38.487 0.032 0.000 1.190 5114 N HN 0.615 nan 8.380 nan 0.000 0.495 5115 S N -1.505 114.209 115.700 0.024 0.000 4.183 5115 S HA 0.077 4.549 4.470 0.002 0.000 0.195 5115 S C -0.232 174.377 174.600 0.015 0.000 1.421 5115 S CA -0.393 57.819 58.200 0.020 0.000 0.920 5115 S CB -0.527 62.683 63.200 0.016 0.000 1.525 5115 S HN 0.630 nan 8.310 nan 0.000 0.447 5116 D N 1.854 122.264 120.400 0.016 0.000 3.322 5116 D HA 0.502 5.143 4.640 0.002 0.000 0.154 5116 D C 1.168 177.473 176.300 0.009 0.000 1.217 5116 D CA 0.653 54.660 54.000 0.011 0.000 1.523 5116 D CB 0.126 40.933 40.800 0.011 0.000 1.353 5116 D HN 0.430 nan 8.370 nan 0.000 0.208 5117 G N -0.338 108.466 108.800 0.007 0.000 2.937 5117 G HA2 0.186 4.147 3.960 0.002 0.000 0.162 5117 G HA3 0.186 4.147 3.960 0.002 0.000 0.162 5117 G C -0.118 174.783 174.900 0.002 0.000 1.352 5117 G CA 0.673 45.774 45.100 0.003 0.000 0.843 5117 G HN 0.511 nan 8.290 nan 0.000 0.965 5118 S N 0.932 116.634 115.700 0.004 0.000 2.592 5118 S HA 0.700 5.172 4.470 0.002 0.000 0.271 5118 S C -0.043 174.580 174.600 0.038 0.000 1.326 5118 S CA -0.409 57.794 58.200 0.005 0.000 1.024 5118 S CB 1.347 64.547 63.200 -0.001 0.000 0.921 5118 S HN 0.255 nan 8.310 nan 0.000 0.527 5119 L N 1.649 122.909 121.223 0.061 0.000 2.307 5119 L HA 0.486 4.828 4.340 0.002 0.000 0.284 5119 L C -0.116 176.870 176.870 0.193 0.000 1.023 5119 L CA -0.641 54.279 54.840 0.133 0.000 0.810 5119 L CB 1.595 43.766 42.059 0.186 0.000 1.231 5119 L HN 0.665 nan 8.230 nan 0.000 0.423 5120 T N 3.271 117.928 114.554 0.172 0.000 3.250 5120 T HA 0.242 4.593 4.350 0.002 0.000 0.391 5120 T C -0.383 174.420 174.700 0.171 0.000 1.502 5120 T CA -0.329 61.874 62.100 0.172 0.000 1.320 5120 T CB -0.282 68.643 68.868 0.096 0.000 1.102 5120 T HN 0.328 nan 8.240 nan 0.000 0.610 5121 F N 4.574 124.559 119.950 0.059 0.000 2.578 5121 F HA 0.395 4.924 4.527 0.002 0.000 0.376 5121 F C 0.150 175.931 175.800 -0.032 0.000 1.085 5121 F CA 0.103 58.088 58.000 -0.025 0.000 1.260 5121 F CB 0.365 39.274 39.000 -0.152 0.000 1.095 5121 F HN 0.187 nan 8.300 nan 0.000 0.573 5122 V N 4.348 123.872 119.914 -0.650 0.000 4.862 5122 V HA 0.522 4.643 4.120 0.002 0.000 0.277 5122 V C -0.202 175.333 176.094 -0.933 0.000 1.408 5122 V CA -0.691 61.297 62.300 -0.521 0.000 0.789 5122 V CB 1.396 33.046 31.823 -0.288 0.000 1.327 5122 V HN 0.842 nan 8.190 nan 0.000 0.433 5123 E N -1.323 118.578 120.200 -0.499 0.000 2.429 5123 E HA 0.383 4.735 4.350 0.002 0.000 0.280 5123 E C -0.550 175.920 176.600 -0.217 0.000 1.068 5123 E CA -0.254 55.904 56.400 -0.403 0.000 0.837 5123 E CB 2.539 32.114 29.700 -0.209 0.000 1.357 5123 E HN 0.683 nan 8.360 nan 0.000 0.455 5124 E N 1.147 121.254 120.200 -0.154 0.000 3.423 5124 E HA 0.079 4.431 4.350 0.002 0.000 0.222 5124 E C -0.800 175.760 176.600 -0.067 0.000 1.236 5124 E CA -0.123 56.219 56.400 -0.097 0.000 1.137 5124 E CB 0.430 30.074 29.700 -0.094 0.000 3.049 5124 E HN 0.401 nan 8.360 nan 0.000 0.608 5125 D N -0.555 119.810 120.400 -0.059 0.000 2.466 5125 D HA 0.561 5.202 4.640 0.002 0.000 0.262 5125 D C -0.468 175.797 176.300 -0.058 0.000 1.177 5125 D CA 1.200 55.173 54.000 -0.046 0.000 1.035 5125 D CB 1.525 42.303 40.800 -0.037 0.000 1.105 5125 D HN 0.608 nan 8.370 nan 0.000 0.551 5126 G N -0.333 108.427 108.800 -0.066 0.000 2.528 5126 G HA2 0.147 4.108 3.960 0.002 0.000 0.681 5126 G HA3 0.147 4.108 3.960 0.002 0.000 0.681 5126 G C -0.929 173.872 174.900 -0.165 0.000 1.340 5126 G CA -0.454 44.586 45.100 -0.100 0.000 0.855 5126 G HN 0.613 nan 8.290 nan 0.000 0.649 5127 I N 0.186 120.618 120.570 -0.231 0.000 2.357 5127 I HA 0.340 4.511 4.170 0.002 0.000 0.300 5127 I C 0.832 176.681 176.117 -0.447 0.000 1.159 5127 I CA -1.004 60.036 61.300 -0.433 0.000 1.339 5127 I CB 0.181 37.954 38.000 -0.379 0.000 1.458 5127 I HN 0.414 nan 8.210 nan 0.000 0.577 5128 D N 4.821 124.949 120.400 -0.453 0.000 2.338 5128 D HA 0.021 4.662 4.640 0.002 0.000 0.208 5128 D C 0.584 176.695 176.300 -0.315 0.000 0.997 5128 D CA 0.260 54.049 54.000 -0.351 0.000 0.880 5128 D CB -0.376 40.286 40.800 -0.230 0.000 0.980 5128 D HN 0.510 nan 8.370 nan 0.000 0.509 5129 F N 0.054 119.941 119.950 -0.104 0.000 2.379 5129 F HA 0.707 5.235 4.527 0.002 0.000 0.332 5129 F C -0.069 175.728 175.800 -0.005 0.000 1.096 5129 F CA -0.809 57.155 58.000 -0.060 0.000 1.105 5129 F CB 1.070 40.045 39.000 -0.042 0.000 1.189 5129 F HN -0.367 nan 8.300 nan 0.000 0.515 5130 Q N 3.821 123.815 119.800 0.322 0.000 3.345 5130 Q HA 0.236 4.577 4.340 0.002 0.000 0.204 5130 Q C -2.865 173.317 176.000 0.303 0.000 0.847 5130 Q CA -1.762 54.222 55.803 0.301 0.000 0.780 5130 Q CB 1.700 30.585 28.738 0.244 0.000 1.426 5130 Q HN 0.507 nan 8.270 nan 0.000 0.460 5131 P HA 0.131 nan 4.420 nan 0.000 0.267 5131 P C -0.311 177.121 177.300 0.220 0.000 1.209 5131 P CA 0.058 63.269 63.100 0.184 0.000 0.763 5131 P CB 0.868 32.506 31.700 -0.105 0.000 0.816 5132 V N 0.287 120.370 119.914 0.281 0.000 2.969 5132 V HA 0.686 4.807 4.120 0.002 0.000 0.304 5132 V C -0.455 175.690 176.094 0.085 0.000 1.192 5132 V CA -0.668 61.718 62.300 0.145 0.000 0.962 5132 V CB 1.887 33.776 31.823 0.109 0.000 1.045 5132 V HN 0.501 nan 8.190 nan 0.000 0.428 5133 T N 2.282 116.826 114.554 -0.018 0.000 2.940 5133 T HA 0.931 5.283 4.350 0.002 0.000 0.288 5133 T C -0.241 174.353 174.700 -0.176 0.000 1.045 5133 T CA -0.353 61.709 62.100 -0.063 0.000 1.018 5133 T CB 1.910 70.774 68.868 -0.007 0.000 1.151 5133 T HN 1.902 nan 8.240 nan 0.000 0.529 5134 V N -0.986 118.841 119.914 -0.145 0.000 3.147 5134 V HA 0.703 4.825 4.120 0.002 0.000 0.306 5134 V C -1.552 174.496 176.094 -0.076 0.000 1.209 5134 V CA -1.166 61.036 62.300 -0.165 0.000 1.023 5134 V CB 2.032 33.729 31.823 -0.210 0.000 1.059 5134 V HN 0.866 nan 8.190 nan 0.000 0.435 5135 Q N 2.173 121.935 119.800 -0.062 0.000 2.394 5135 Q HA 0.594 4.935 4.340 0.002 0.000 0.259 5135 Q C -0.205 175.788 176.000 -0.012 0.000 1.021 5135 Q CA -0.620 55.167 55.803 -0.026 0.000 0.805 5135 Q CB 1.599 30.323 28.738 -0.023 0.000 1.226 5135 Q HN 0.902 nan 8.270 nan 0.000 0.476 5136 M N 2.251 121.856 119.600 0.008 0.000 2.162 5136 M HA 0.038 4.520 4.480 0.002 0.000 0.273 5136 M C 1.081 177.389 176.300 0.013 0.000 1.189 5136 M CA 1.089 56.400 55.300 0.019 0.000 1.132 5136 M CB 0.620 33.243 32.600 0.039 0.000 1.358 5136 M HN 0.840 nan 8.290 nan 0.000 0.430 5137 A N 1.950 124.779 122.820 0.015 0.000 1.917 5137 A HA -0.019 4.303 4.320 0.002 0.000 0.219 5137 A C 1.412 179.003 177.584 0.011 0.000 1.182 5137 A CA 2.115 54.159 52.037 0.011 0.000 0.633 5137 A CB -1.781 17.227 19.000 0.012 0.000 0.819 5137 A HN 0.983 nan 8.150 nan 0.000 0.448 5138 G N -2.070 106.739 108.800 0.015 0.000 3.152 5138 G HA2 0.351 4.312 3.960 0.002 0.000 0.157 5138 G HA3 0.351 4.312 3.960 0.002 0.000 0.157 5138 G C 1.073 175.982 174.900 0.015 0.000 1.786 5138 G CA 0.554 45.664 45.100 0.016 0.000 1.055 5138 G HN 0.753 nan 8.290 nan 0.000 0.528 5139 G N -1.110 107.702 108.800 0.019 0.000 2.939 5139 G HA2 0.224 4.185 3.960 0.002 0.000 0.216 5139 G HA3 0.224 4.185 3.960 0.002 0.000 0.216 5139 G C 0.548 175.462 174.900 0.023 0.000 1.125 5139 G CA 0.006 45.116 45.100 0.017 0.000 0.766 5139 G HN 0.523 nan 8.290 nan 0.000 0.541 5140 E N 0.764 120.985 120.200 0.034 0.000 2.565 5140 E HA 0.039 4.390 4.350 0.002 0.000 0.268 5140 E C -0.064 176.558 176.600 0.037 0.000 1.000 5140 E CA 0.384 56.813 56.400 0.048 0.000 0.964 5140 E CB 0.392 30.137 29.700 0.074 0.000 0.955 5140 E HN -0.040 nan 8.360 nan 0.000 0.459 5141 R N 3.579 124.102 120.500 0.039 0.000 2.337 5141 R HA 0.318 4.659 4.340 0.002 0.000 0.319 5141 R C -1.067 175.244 176.300 0.019 0.000 0.954 5141 R CA -0.864 55.248 56.100 0.020 0.000 0.840 5141 R CB 0.500 30.809 30.300 0.016 0.000 1.164 5141 R HN 0.363 nan 8.270 nan 0.000 0.472 5142 I N 5.912 126.487 120.570 0.008 0.000 2.330 5142 I HA 0.354 4.526 4.170 0.002 0.000 0.289 5142 I C -2.091 173.989 176.117 -0.062 0.000 1.001 5142 I CA -2.091 59.208 61.300 -0.002 0.000 1.193 5142 I CB 1.726 39.762 38.000 0.061 0.000 1.345 5142 I HN 0.272 nan 8.210 nan 0.000 0.461 5143 P HA 0.648 nan 4.420 nan 0.000 0.301 5143 P C -1.436 175.624 177.300 -0.401 0.000 1.350 5143 P CA -0.696 62.236 63.100 -0.280 0.000 0.941 5143 P CB 2.382 33.821 31.700 -0.435 0.000 1.128 5144 L N 1.915 123.044 121.223 -0.156 0.000 2.568 5144 L HA 0.675 5.016 4.340 0.002 0.000 0.257 5144 L C -1.494 175.613 176.870 0.395 0.000 1.024 5144 L CA -1.430 53.438 54.840 0.046 0.000 0.854 5144 L CB 2.254 44.406 42.059 0.154 0.000 1.460 5144 L HN 0.256 nan 8.230 nan 0.000 0.409 5145 L N 0.027 121.496 121.223 0.409 0.000 2.356 5145 L HA 0.482 4.824 4.340 0.002 0.000 0.264 5145 L C -0.710 176.358 176.870 0.328 0.000 1.029 5145 L CA -0.420 54.651 54.840 0.384 0.000 0.897 5145 L CB 0.862 43.103 42.059 0.303 0.000 1.256 5145 L HN 0.592 nan 8.230 nan 0.000 0.444 5146 F N 2.943 122.995 119.950 0.171 0.000 2.506 5146 F HA 0.286 4.815 4.527 0.002 0.000 0.387 5146 F C 0.491 176.267 175.800 -0.040 0.000 1.053 5146 F CA 0.737 58.784 58.000 0.077 0.000 1.083 5146 F CB 0.170 39.246 39.000 0.127 0.000 1.010 5146 F HN 0.714 nan 8.300 nan 0.000 0.551 5147 T N 4.435 118.796 114.554 -0.322 0.000 2.894 5147 T HA 0.559 4.910 4.350 0.002 0.000 0.309 5147 T C -0.425 173.606 174.700 -1.115 0.000 1.208 5147 T CA -0.584 61.188 62.100 -0.548 0.000 1.016 5147 T CB 1.283 70.007 68.868 -0.239 0.000 1.192 5147 T HN 0.187 nan 8.240 nan 0.000 0.491 5148 V N 2.174 121.527 119.914 -0.935 0.000 3.166 5148 V HA 0.383 4.505 4.120 0.002 0.000 0.332 5148 V C 0.734 176.564 176.094 -0.440 0.000 1.434 5148 V CA -0.624 61.070 62.300 -1.010 0.000 1.121 5148 V CB -0.194 31.263 31.823 -0.610 0.000 1.062 5148 V HN 0.722 nan 8.190 nan 0.000 0.489 5149 K N 2.694 122.902 120.400 -0.319 0.000 2.530 5149 K HA -0.036 4.286 4.320 0.002 0.000 0.280 5149 K C 1.204 177.813 176.600 0.015 0.000 1.004 5149 K CA 0.908 57.136 56.287 -0.097 0.000 1.071 5149 K CB -0.035 32.447 32.500 -0.030 0.000 0.876 5149 K HN 0.426 nan 8.250 nan 0.000 0.487 5150 N N 1.112 119.824 118.700 0.020 0.000 2.849 5150 N HA -0.234 4.507 4.740 0.002 0.000 0.200 5150 N C -0.150 175.398 175.510 0.064 0.000 1.129 5150 N CA 0.817 53.895 53.050 0.047 0.000 1.320 5150 N CB -0.753 37.786 38.487 0.086 0.000 0.945 5150 N HN 0.465 nan 8.380 nan 0.000 0.554 5151 L N 1.734 123.036 121.223 0.130 0.000 4.468 5151 L HA -0.172 4.170 4.340 0.002 0.000 0.557 5151 L C -0.035 176.903 176.870 0.114 0.000 1.122 5151 L CA 1.520 56.465 54.840 0.174 0.000 0.519 5151 L CB 0.152 42.316 42.059 0.176 0.000 0.572 5151 L HN 0.219 nan 8.230 nan 0.000 1.096 5152 V N 3.590 123.580 119.914 0.128 0.000 2.516 5152 V HA 0.866 4.988 4.120 0.002 0.000 0.271 5152 V C 0.241 176.423 176.094 0.147 0.000 0.992 5152 V CA -0.271 62.091 62.300 0.103 0.000 0.857 5152 V CB 0.687 32.541 31.823 0.052 0.000 1.047 5152 V HN 1.238 nan 8.190 nan 0.000 0.455 5153 A N 3.406 126.375 122.820 0.247 0.000 2.371 5153 A HA 0.837 5.158 4.320 0.002 0.000 0.257 5153 A C 0.492 178.254 177.584 0.297 0.000 1.089 5153 A CA -0.151 52.055 52.037 0.283 0.000 0.794 5153 A CB 0.688 19.833 19.000 0.242 0.000 1.029 5153 A HN 1.304 nan 8.150 nan 0.000 0.488 5154 S N 0.854 116.728 115.700 0.289 0.000 2.673 5154 S HA 0.320 4.791 4.470 0.002 0.000 0.256 5154 S C -0.080 174.544 174.600 0.040 0.000 1.141 5154 S CA -0.428 57.868 58.200 0.161 0.000 1.109 5154 S CB 1.248 64.497 63.200 0.082 0.000 1.101 5154 S HN 0.920 nan 8.310 nan 0.000 0.471 5155 T N 2.323 116.856 114.554 -0.034 0.000 2.701 5155 T HA 0.127 4.478 4.350 0.002 0.000 0.303 5155 T C 0.283 174.889 174.700 -0.156 0.000 1.030 5155 T CA -0.105 61.825 62.100 -0.284 0.000 1.010 5155 T CB 0.277 68.978 68.868 -0.279 0.000 1.007 5155 T HN 0.440 nan 8.240 nan 0.000 0.532 5156 Q N 1.906 121.599 119.800 -0.178 0.000 2.283 5156 Q HA 0.032 4.374 4.340 0.002 0.000 0.301 5156 Q C -1.518 174.444 176.000 -0.064 0.000 1.063 5156 Q CA -1.060 54.682 55.803 -0.102 0.000 0.952 5156 Q CB 0.848 29.529 28.738 -0.096 0.000 1.166 5156 Q HN 0.436 nan 8.270 nan 0.000 0.381 5157 P HA -0.264 nan 4.420 nan 0.000 0.228 5157 P C -0.261 177.027 177.300 -0.019 0.000 1.153 5157 P CA 1.706 64.792 63.100 -0.023 0.000 0.897 5157 P CB 0.211 31.901 31.700 -0.018 0.000 0.782 5158 N N -1.349 117.336 118.700 -0.025 0.000 2.594 5158 N HA 0.344 5.086 4.740 0.002 0.000 0.280 5158 N C -1.616 173.879 175.510 -0.025 0.000 1.156 5158 N CA -0.511 52.527 53.050 -0.020 0.000 0.831 5158 N CB 1.104 39.583 38.487 -0.013 0.000 1.379 5158 N HN -0.279 nan 8.380 nan 0.000 0.536 5159 V N 0.439 120.337 119.914 -0.026 0.000 3.001 5159 V HA 0.676 4.797 4.120 0.002 0.000 0.314 5159 V C 0.794 176.874 176.094 -0.022 0.000 1.099 5159 V CA -0.385 61.898 62.300 -0.028 0.000 0.989 5159 V CB 1.310 33.108 31.823 -0.042 0.000 1.040 5159 V HN 0.632 nan 8.190 nan 0.000 0.434 5160 T N -1.821 112.718 114.554 -0.024 0.000 2.964 5160 T HA 0.366 4.717 4.350 0.002 0.000 0.249 5160 T C 0.599 175.272 174.700 -0.045 0.000 1.000 5160 T CA 0.487 62.569 62.100 -0.030 0.000 0.992 5160 T CB 0.212 69.065 68.868 -0.025 0.000 1.087 5160 T HN 0.839 nan 8.240 nan 0.000 0.489 5161 S N 0.946 116.629 115.700 -0.029 0.000 2.548 5161 S HA 0.570 5.041 4.470 0.002 0.000 0.276 5161 S C -0.972 173.640 174.600 0.020 0.000 1.129 5161 S CA -0.769 57.421 58.200 -0.016 0.000 0.931 5161 S CB 1.484 64.672 63.200 -0.021 0.000 1.068 5161 S HN 0.225 nan 8.310 nan 0.000 0.480 5162 I N 3.515 124.128 120.570 0.072 0.000 2.624 5162 I HA 0.036 4.207 4.170 0.002 0.000 0.307 5162 I C 1.368 177.524 176.117 0.067 0.000 1.191 5162 I CA 0.288 61.635 61.300 0.080 0.000 1.708 5162 I CB -1.400 36.689 38.000 0.149 0.000 1.521 5162 I HN 0.652 nan 8.210 nan 0.000 0.805 5163 T N 1.261 115.833 114.554 0.030 0.000 2.913 5163 T HA 0.328 4.679 4.350 0.002 0.000 0.297 5163 T C 0.718 175.433 174.700 0.026 0.000 1.029 5163 T CA -0.832 61.284 62.100 0.025 0.000 1.104 5163 T CB 0.392 69.265 68.868 0.008 0.000 0.964 5163 T HN 0.624 nan 8.240 nan 0.000 0.532 5164 T N 0.765 115.337 114.554 0.029 0.000 2.939 5164 T HA 0.163 4.514 4.350 0.002 0.000 0.312 5164 T C 0.844 175.556 174.700 0.021 0.000 1.064 5164 T CA -0.006 62.112 62.100 0.030 0.000 1.136 5164 T CB -0.318 68.563 68.868 0.022 0.000 1.035 5164 T HN 1.260 nan 8.240 nan 0.000 0.538 5165 S N 0.262 115.980 115.700 0.031 0.000 3.244 5165 S HA -0.149 4.322 4.470 0.002 0.000 0.279 5165 S C 0.600 175.194 174.600 -0.010 0.000 1.293 5165 S CA 0.875 59.087 58.200 0.020 0.000 0.990 5165 S CB -2.223 60.982 63.200 0.009 0.000 1.202 5165 S HN 1.125 nan 8.310 nan 0.000 0.666 5166 T N 2.748 117.287 114.554 -0.025 0.000 2.788 5166 T HA 0.515 4.867 4.350 0.002 0.000 0.287 5166 T C 0.205 174.785 174.700 -0.200 0.000 1.007 5166 T CA -0.004 62.018 62.100 -0.129 0.000 1.005 5166 T CB 0.601 69.378 68.868 -0.151 0.000 1.012 5166 T HN 0.518 nan 8.240 nan 0.000 0.530 5167 D N -1.436 118.712 120.400 -0.421 0.000 2.744 5167 D HA 0.551 5.193 4.640 0.002 0.000 0.304 5167 D C -0.552 175.246 176.300 -0.837 0.000 1.179 5167 D CA -0.722 53.038 54.000 -0.400 0.000 1.024 5167 D CB 0.626 41.338 40.800 -0.146 0.000 1.453 5167 D HN 0.487 nan 8.370 nan 0.000 0.529 5168 F N -1.183 118.748 119.950 -0.031 0.000 2.953 5168 F HA 0.132 4.660 4.527 0.002 0.000 0.382 5168 F C -0.140 175.637 175.800 -0.037 0.000 0.965 5168 F CA -0.733 57.241 58.000 -0.044 0.000 1.081 5168 F CB 0.407 39.342 39.000 -0.108 0.000 1.132 5168 F HN 0.117 nan 8.300 nan 0.000 0.567 5169 K N 2.072 122.540 120.400 0.113 0.000 2.365 5169 K HA 0.050 4.371 4.320 0.002 0.000 0.242 5169 K C 0.074 176.699 176.600 0.042 0.000 1.078 5169 K CA 0.966 57.285 56.287 0.053 0.000 1.143 5169 K CB -0.959 31.554 32.500 0.021 0.000 0.735 5169 K HN 0.341 nan 8.250 nan 0.000 0.494 5170 G N 2.441 111.250 108.800 0.016 0.000 2.727 5170 G HA2 0.385 4.346 3.960 0.002 0.000 0.289 5170 G HA3 0.385 4.346 3.960 0.002 0.000 0.289 5170 G C -1.320 173.524 174.900 -0.094 0.000 1.418 5170 G CA -0.939 44.161 45.100 0.000 0.000 0.818 5170 G HN 0.569 nan 8.290 nan 0.000 0.486 5171 E N -1.311 118.831 120.200 -0.096 0.000 2.504 5171 E HA 0.727 5.078 4.350 0.002 0.000 0.253 5171 E C -0.955 175.587 176.600 -0.097 0.000 1.151 5171 E CA -0.353 55.914 56.400 -0.220 0.000 0.972 5171 E CB 1.447 31.073 29.700 -0.125 0.000 1.247 5171 E HN 0.509 nan 8.360 nan 0.000 0.519 5172 F N -2.168 117.780 119.950 -0.003 0.000 2.793 5172 F HA 0.352 4.881 4.527 0.003 0.000 0.316 5172 F C -1.566 174.236 175.800 0.004 0.000 1.147 5172 F CA -1.383 56.610 58.000 -0.010 0.000 0.930 5172 F CB 0.248 39.225 39.000 -0.039 0.000 1.277 5172 F HN 0.147 nan 8.300 nan 0.000 0.443 5173 N N 0.749 119.672 118.700 0.371 0.000 2.508 5173 N HA 0.605 5.346 4.740 0.002 0.000 0.285 5173 N C -1.292 174.372 175.510 0.258 0.000 1.144 5173 N CA -0.533 52.671 53.050 0.258 0.000 0.978 5173 N CB 2.549 41.128 38.487 0.153 0.000 1.180 5173 N HN 0.510 nan 8.380 nan 0.000 0.484 5174 V N 3.119 123.157 119.914 0.207 0.000 2.304 5174 V HA 0.247 4.369 4.120 0.002 0.000 0.278 5174 V C -1.773 174.381 176.094 0.099 0.000 1.018 5174 V CA -1.375 61.020 62.300 0.157 0.000 0.814 5174 V CB 1.274 33.203 31.823 0.177 0.000 1.021 5174 V HN 0.518 nan 8.190 nan 0.000 0.440 5175 P HA 0.106 nan 4.420 nan 0.000 0.323 5175 P C -0.096 177.143 177.300 -0.102 0.000 1.435 5175 P CA 0.068 63.244 63.100 0.126 0.000 0.853 5175 P CB 0.370 32.206 31.700 0.226 0.000 2.066 5176 S N -2.743 112.843 115.700 -0.190 0.000 2.521 5176 S HA 0.268 4.740 4.470 0.002 0.000 0.295 5176 S C 0.310 174.900 174.600 -0.016 0.000 1.098 5176 S CA -0.459 57.551 58.200 -0.316 0.000 0.999 5176 S CB -0.164 62.489 63.200 -0.911 0.000 1.034 5176 S HN 0.271 nan 8.310 nan 0.000 0.483 5177 Y N 4.632 124.863 120.300 -0.115 0.000 2.491 5177 Y HA -0.091 4.460 4.550 0.002 0.000 0.280 5177 Y C 0.649 176.452 175.900 -0.161 0.000 1.177 5177 Y CA 1.580 59.620 58.100 -0.100 0.000 1.366 5177 Y CB 0.161 38.564 38.460 -0.094 0.000 0.966 5177 Y HN 0.527 nan 8.280 nan 0.000 0.573 5178 R N -0.938 119.525 120.500 -0.062 0.000 2.584 5178 R HA 0.300 4.641 4.340 0.002 0.000 0.276 5178 R C 0.105 176.488 176.300 0.140 0.000 1.046 5178 R CA -0.442 55.577 56.100 -0.135 0.000 0.906 5178 R CB 1.138 31.264 30.300 -0.290 0.000 1.215 5178 R HN -0.134 nan 8.270 nan 0.000 0.449 5179 T N 0.892 115.512 114.554 0.109 0.000 2.895 5179 T HA 0.023 4.374 4.350 0.002 0.000 0.386 5179 T C 1.631 176.450 174.700 0.198 0.000 1.112 5179 T CA 0.616 62.809 62.100 0.154 0.000 1.070 5179 T CB 0.251 69.137 68.868 0.031 0.000 1.319 5179 T HN 0.736 nan 8.240 nan 0.000 0.519 5180 A N 0.410 123.271 122.820 0.067 0.000 2.072 5180 A HA 0.013 4.335 4.320 0.002 0.000 0.216 5180 A C 1.980 179.615 177.584 0.085 0.000 1.156 5180 A CA 0.624 52.699 52.037 0.063 0.000 0.701 5180 A CB -0.367 18.605 19.000 -0.045 0.000 0.816 5180 A HN 0.658 nan 8.150 nan 0.000 0.458 5181 N N -0.930 117.819 118.700 0.082 0.000 2.412 5181 N HA 0.032 4.774 4.740 0.002 0.000 0.184 5181 N C -0.298 175.276 175.510 0.106 0.000 1.101 5181 N CA 0.004 53.094 53.050 0.067 0.000 0.881 5181 N CB -0.085 38.422 38.487 0.033 0.000 0.969 5181 N HN 0.427 nan 8.380 nan 0.000 0.459 5182 F N 1.942 121.901 119.950 0.016 0.000 2.571 5182 F HA 0.073 4.601 4.527 0.002 0.000 0.384 5182 F C -0.221 175.594 175.800 0.026 0.000 1.058 5182 F CA -0.464 57.547 58.000 0.019 0.000 1.200 5182 F CB 0.205 39.226 39.000 0.034 0.000 1.077 5182 F HN -0.156 nan 8.300 nan 0.000 0.558 5183 L N 6.298 127.188 121.223 -0.556 0.000 2.280 5183 L HA 0.296 4.637 4.340 0.002 0.000 0.287 5183 L C -0.033 176.548 176.870 -0.482 0.000 1.023 5183 L CA -0.911 53.709 54.840 -0.367 0.000 0.819 5183 L CB 0.577 42.498 42.059 -0.231 0.000 1.212 5183 L HN 0.507 nan 8.230 nan 0.000 0.420 5184 D N 3.749 124.002 120.400 -0.244 0.000 2.354 5184 D HA 0.094 4.736 4.640 0.002 0.000 0.238 5184 D C -1.686 174.559 176.300 -0.092 0.000 1.250 5184 D CA -1.167 52.755 54.000 -0.131 0.000 0.911 5184 D CB 0.089 40.888 40.800 -0.001 0.000 1.163 5184 D HN 0.269 nan 8.370 nan 0.000 0.456 5185 P HA -0.255 nan 4.420 nan 0.000 0.208 5185 P C 0.383 177.677 177.300 -0.010 0.000 0.999 5185 P CA 1.316 64.402 63.100 -0.024 0.000 0.988 5185 P CB -0.098 31.599 31.700 -0.005 0.000 0.745 5186 K N -0.263 120.140 120.400 0.005 0.000 2.336 5186 K HA 0.087 4.408 4.320 0.002 0.000 0.262 5186 K C 2.014 178.659 176.600 0.075 0.000 0.992 5186 K CA 0.711 57.015 56.287 0.028 0.000 0.927 5186 K CB -0.592 31.911 32.500 0.004 0.000 0.956 5186 K HN 0.273 nan 8.250 nan 0.000 0.495 5187 G N 2.565 111.485 108.800 0.201 0.000 2.830 5187 G HA2 -0.361 3.600 3.960 0.002 0.000 0.230 5187 G HA3 -0.361 3.600 3.960 0.002 0.000 0.230 5187 G C 0.403 175.405 174.900 0.170 0.000 1.172 5187 G CA 0.986 46.305 45.100 0.365 0.000 0.764 5187 G HN 0.672 nan 8.290 nan 0.000 0.640 5188 R N -0.010 120.595 120.500 0.175 0.000 2.491 5188 R HA 0.210 4.552 4.340 0.002 0.000 0.294 5188 R C 0.778 177.102 176.300 0.040 0.000 0.978 5188 R CA 1.019 57.179 56.100 0.100 0.000 1.074 5188 R CB -0.403 29.941 30.300 0.074 0.000 0.882 5188 R HN 0.854 nan 8.270 nan 0.000 0.433 5189 G N -0.974 107.856 108.800 0.049 0.000 2.367 5189 G HA2 0.253 4.214 3.960 0.002 0.000 0.272 5189 G HA3 0.253 4.214 3.960 0.002 0.000 0.272 5189 G C -1.271 173.668 174.900 0.065 0.000 1.271 5189 G CA -0.321 44.808 45.100 0.050 0.000 0.893 5189 G HN 0.435 nan 8.290 nan 0.000 0.485 5190 L N -0.518 120.747 121.223 0.071 0.000 3.468 5190 L HA 0.785 5.127 4.340 0.002 0.000 0.181 5190 L C 3.054 179.946 176.870 0.036 0.000 1.344 5190 L CA 2.143 57.023 54.840 0.068 0.000 1.236 5190 L CB -0.780 41.341 42.059 0.103 0.000 1.635 5190 L HN 1.330 nan 8.230 nan 0.000 0.759 5191 A N -0.777 122.059 122.820 0.027 0.000 1.954 5191 A HA -0.199 4.122 4.320 0.002 0.000 0.222 5191 A C 1.509 179.088 177.584 -0.008 0.000 1.199 5191 A CA 2.305 54.342 52.037 0.000 0.000 0.657 5191 A CB -0.851 18.145 19.000 -0.008 0.000 0.823 5191 A HN 0.593 nan 8.150 nan 0.000 0.463 5192 S N -1.889 113.805 115.700 -0.010 0.000 2.689 5192 S HA 0.497 4.969 4.470 0.002 0.000 0.151 5192 S C -0.223 174.345 174.600 -0.054 0.000 1.155 5192 S CA 0.154 58.334 58.200 -0.033 0.000 1.144 5192 S CB -0.285 62.888 63.200 -0.044 0.000 1.526 5192 S HN 1.196 nan 8.310 nan 0.000 0.419 5193 G N 1.256 110.034 108.800 -0.037 0.000 2.816 5193 G HA2 0.589 4.550 3.960 0.002 0.000 0.288 5193 G HA3 0.589 4.550 3.960 0.002 0.000 0.288 5193 G C -1.161 173.726 174.900 -0.023 0.000 1.334 5193 G CA -0.794 44.277 45.100 -0.048 0.000 0.978 5193 G HN 0.502 nan 8.290 nan 0.000 0.493 5194 Y N -0.390 119.900 120.300 -0.018 0.000 2.652 5194 Y HA -0.021 4.530 4.550 0.002 0.000 0.344 5194 Y C 1.851 177.748 175.900 -0.006 0.000 1.254 5194 Y CA 0.803 58.896 58.100 -0.013 0.000 1.480 5194 Y CB 1.061 39.511 38.460 -0.016 0.000 1.345 5194 Y HN 0.799 nan 8.280 nan 0.000 0.617 5195 D N 0.459 121.012 120.400 0.255 0.000 2.077 5195 D HA -0.117 4.525 4.640 0.002 0.000 0.196 5195 D C -0.159 176.192 176.300 0.084 0.000 0.986 5195 D CA 1.505 55.580 54.000 0.125 0.000 0.829 5195 D CB 0.149 41.007 40.800 0.097 0.000 0.983 5195 D HN 0.238 nan 8.370 nan 0.000 0.453 5196 S N -1.431 114.301 115.700 0.052 0.000 2.603 5196 S HA 0.552 5.023 4.470 0.002 0.000 0.274 5196 S C -1.175 173.403 174.600 -0.037 0.000 1.168 5196 S CA -0.252 57.955 58.200 0.012 0.000 0.963 5196 S CB 1.004 64.209 63.200 0.008 0.000 1.078 5196 S HN 0.581 nan 8.310 nan 0.000 0.477 5197 A N 4.183 126.984 122.820 -0.032 0.000 1.840 5197 A HA -0.167 4.155 4.320 0.002 0.000 0.341 5197 A C 1.005 178.525 177.584 -0.107 0.000 0.784 5197 A CA 1.082 53.083 52.037 -0.060 0.000 1.538 5197 A CB -1.081 17.897 19.000 -0.036 0.000 0.619 5197 A HN 1.515 nan 8.150 nan 0.000 0.209 5198 I N 2.439 122.895 120.570 -0.190 0.000 2.852 5198 I HA 0.155 4.327 4.170 0.002 0.000 0.264 5198 I C 2.145 178.164 176.117 -0.164 0.000 1.179 5198 I CA 1.791 62.946 61.300 -0.241 0.000 1.480 5198 I CB -0.296 37.402 38.000 -0.503 0.000 1.111 5198 I HN 0.665 nan 8.210 nan 0.000 0.441 5199 A N 1.098 123.840 122.820 -0.129 0.000 2.032 5199 A HA -0.013 4.309 4.320 0.002 0.000 0.221 5199 A C 1.134 178.680 177.584 -0.064 0.000 1.165 5199 A CA 1.219 53.205 52.037 -0.084 0.000 0.645 5199 A CB -1.009 17.954 19.000 -0.060 0.000 0.807 5199 A HN 0.459 nan 8.150 nan 0.000 0.453 5200 L N -0.977 120.209 121.223 -0.062 0.000 2.318 5200 L HA 0.335 4.676 4.340 0.002 0.000 0.277 5200 L C -2.100 174.741 176.870 -0.049 0.000 1.008 5200 L CA -1.767 53.046 54.840 -0.045 0.000 0.846 5200 L CB 1.565 43.603 42.059 -0.035 0.000 1.220 5200 L HN -0.032 nan 8.230 nan 0.000 0.423 5201 P HA -0.068 nan 4.420 nan 0.000 0.212 5201 P C 0.890 178.172 177.300 -0.030 0.000 1.179 5201 P CA 0.912 63.987 63.100 -0.042 0.000 0.898 5201 P CB 0.310 31.987 31.700 -0.037 0.000 0.775 5202 Q N -0.797 118.989 119.800 -0.023 0.000 2.246 5202 Q HA 0.304 4.645 4.340 0.002 0.000 0.202 5202 Q C 0.440 176.431 176.000 -0.015 0.000 0.883 5202 Q CA -0.150 55.643 55.803 -0.017 0.000 0.952 5202 Q CB -0.014 28.715 28.738 -0.014 0.000 1.078 5202 Q HN 0.141 nan 8.270 nan 0.000 0.493 5203 A N 1.491 124.301 122.820 -0.017 0.000 2.366 5203 A HA 0.238 4.560 4.320 0.002 0.000 0.249 5203 A C 0.276 177.853 177.584 -0.011 0.000 1.084 5203 A CA -0.327 51.702 52.037 -0.014 0.000 0.794 5203 A CB 0.508 19.499 19.000 -0.015 0.000 1.034 5203 A HN -0.036 nan 8.150 nan 0.000 0.491 5204 K N 1.413 121.808 120.400 -0.008 0.000 2.339 5204 K HA 0.088 4.409 4.320 0.002 0.000 0.286 5204 K C 0.596 177.193 176.600 -0.005 0.000 1.050 5204 K CA 0.123 56.407 56.287 -0.005 0.000 0.956 5204 K CB 0.812 33.310 32.500 -0.003 0.000 0.990 5204 K HN 0.860 nan 8.250 nan 0.000 0.475 5205 E N 2.087 122.285 120.200 -0.004 0.000 2.474 5205 E HA -0.080 4.272 4.350 0.002 0.000 0.194 5205 E C 0.305 176.906 176.600 0.002 0.000 1.041 5205 E CA 0.100 56.498 56.400 -0.002 0.000 0.874 5205 E CB 0.147 29.846 29.700 -0.002 0.000 0.914 5205 E HN 0.458 nan 8.360 nan 0.000 0.498 5206 E N 1.372 121.574 120.200 0.003 0.000 2.501 5206 E HA -0.186 4.165 4.350 0.002 0.000 0.203 5206 E C 1.295 177.898 176.600 0.006 0.000 1.072 5206 E CA 0.760 57.163 56.400 0.005 0.000 0.885 5206 E CB 0.002 29.705 29.700 0.004 0.000 0.813 5206 E HN 0.360 nan 8.360 nan 0.000 0.556 5207 E N 0.148 120.351 120.200 0.005 0.000 2.399 5207 E HA 0.056 4.407 4.350 0.002 0.000 0.206 5207 E C 1.875 178.478 176.600 0.006 0.000 0.812 5207 E CA -0.018 56.386 56.400 0.006 0.000 1.138 5207 E CB 0.180 29.882 29.700 0.004 0.000 1.140 5207 E HN 0.143 nan 8.360 nan 0.000 0.536 5208 L N 1.671 122.896 121.223 0.004 0.000 2.131 5208 L HA -0.037 4.304 4.340 0.002 0.000 0.210 5208 L C 2.534 179.410 176.870 0.009 0.000 1.092 5208 L CA 1.561 56.403 54.840 0.004 0.000 0.759 5208 L CB -1.187 40.872 42.059 -0.001 0.000 0.903 5208 L HN 0.069 nan 8.230 nan 0.000 0.435 5209 A N 0.784 123.610 122.820 0.011 0.000 1.913 5209 A HA -0.465 3.856 4.320 0.002 0.000 0.236 5209 A C 2.409 180.006 177.584 0.021 0.000 1.760 5209 A CA 3.219 55.266 52.037 0.016 0.000 0.740 5209 A CB -1.058 17.952 19.000 0.016 0.000 0.847 5209 A HN 0.532 nan 8.150 nan 0.000 0.508 5210 R N -0.411 120.101 120.500 0.020 0.000 2.196 5210 R HA -0.184 4.157 4.340 0.002 0.000 0.259 5210 R C 1.709 178.026 176.300 0.028 0.000 1.154 5210 R CA 2.784 58.899 56.100 0.024 0.000 0.976 5210 R CB -0.561 29.751 30.300 0.021 0.000 0.888 5210 R HN 0.652 nan 8.270 nan 0.000 0.453 5211 A N -0.885 121.948 122.820 0.022 0.000 2.382 5211 A HA 0.220 4.541 4.320 0.002 0.000 0.228 5211 A C 1.208 178.810 177.584 0.030 0.000 1.217 5211 A CA -0.118 51.935 52.037 0.026 0.000 0.923 5211 A CB 0.020 19.029 19.000 0.014 0.000 0.979 5211 A HN 0.360 nan 8.150 nan 0.000 0.515 5212 N N 0.426 119.142 118.700 0.026 0.000 2.022 5212 N HA -0.094 4.648 4.740 0.002 0.000 0.194 5212 N C 0.950 176.484 175.510 0.040 0.000 1.057 5212 N CA 1.626 54.693 53.050 0.028 0.000 0.849 5212 N CB -0.520 37.980 38.487 0.022 0.000 1.044 5212 N HN 0.312 nan 8.380 nan 0.000 0.424 5213 V N 2.199 122.136 119.914 0.039 0.000 2.508 5213 V HA 0.120 4.242 4.120 0.002 0.000 0.281 5213 V C -0.204 175.924 176.094 0.056 0.000 1.041 5213 V CA -0.115 62.214 62.300 0.047 0.000 1.016 5213 V CB 0.230 32.078 31.823 0.042 0.000 0.984 5213 V HN 0.133 nan 8.190 nan 0.000 0.478 5214 K N 6.395 126.837 120.400 0.069 0.000 2.423 5214 K HA 0.438 4.759 4.320 0.002 0.000 0.234 5214 K C -0.475 176.189 176.600 0.108 0.000 1.051 5214 K CA -0.706 55.633 56.287 0.086 0.000 1.021 5214 K CB 0.802 33.361 32.500 0.099 0.000 1.474 5214 K HN 0.791 nan 8.250 nan 0.000 0.474 5215 R N 1.103 121.664 120.500 0.101 0.000 2.582 5215 R HA 0.249 4.590 4.340 0.002 0.000 0.271 5215 R C -0.320 176.084 176.300 0.174 0.000 1.078 5215 R CA -0.462 55.716 56.100 0.129 0.000 1.127 5215 R CB -0.021 30.338 30.300 0.099 0.000 1.038 5215 R HN 0.275 nan 8.270 nan 0.000 0.500 5216 F N 0.703 120.681 119.950 0.047 0.000 2.415 5216 F HA 0.469 4.997 4.527 0.002 0.000 0.348 5216 F C -0.580 175.248 175.800 0.046 0.000 1.119 5216 F CA -0.423 57.607 58.000 0.050 0.000 1.069 5216 F CB 1.294 40.320 39.000 0.043 0.000 1.124 5216 F HN 0.577 nan 8.300 nan 0.000 0.472 5217 S N 6.279 121.734 115.700 -0.407 0.000 2.672 5217 S HA 0.715 5.186 4.470 0.002 0.000 0.276 5217 S C -1.093 173.320 174.600 -0.312 0.000 1.207 5217 S CA -0.745 57.309 58.200 -0.243 0.000 1.002 5217 S CB 1.586 64.684 63.200 -0.171 0.000 0.998 5217 S HN 0.762 nan 8.310 nan 0.000 0.542 5218 L N 2.278 123.477 121.223 -0.039 0.000 2.580 5218 L HA 0.545 4.886 4.340 0.002 0.000 0.266 5218 L C -0.816 176.083 176.870 0.048 0.000 0.955 5218 L CA -0.070 54.797 54.840 0.046 0.000 0.886 5218 L CB 1.557 43.724 42.059 0.181 0.000 1.263 5218 L HN 0.896 nan 8.230 nan 0.000 0.406 5219 T N 0.365 114.948 114.554 0.047 0.000 2.887 5219 T HA 0.576 4.928 4.350 0.002 0.000 0.292 5219 T C -0.821 173.926 174.700 0.078 0.000 1.087 5219 T CA -0.946 61.185 62.100 0.051 0.000 1.009 5219 T CB 2.297 71.188 68.868 0.038 0.000 1.203 5219 T HN 0.514 nan 8.240 nan 0.000 0.518 5220 K N -0.231 120.203 120.400 0.057 0.000 2.203 5220 K HA 0.696 5.017 4.320 0.002 0.000 0.251 5220 K C -0.056 176.541 176.600 -0.004 0.000 0.944 5220 K CA -0.866 55.451 56.287 0.050 0.000 0.829 5220 K CB 1.895 34.400 32.500 0.007 0.000 1.125 5220 K HN 0.896 nan 8.250 nan 0.000 0.430 5221 G N 1.198 109.949 108.800 -0.083 0.000 2.685 5221 G HA2 0.446 4.407 3.960 0.002 0.000 0.298 5221 G HA3 0.446 4.407 3.960 0.002 0.000 0.298 5221 G C -1.332 173.062 174.900 -0.844 0.000 1.277 5221 G CA -0.349 44.600 45.100 -0.252 0.000 0.986 5221 G HN 0.448 nan 8.290 nan 0.000 0.487 5222 Q N -0.878 118.531 119.800 -0.652 0.000 2.387 5222 Q HA 0.703 5.045 4.340 0.002 0.000 0.273 5222 Q C -0.609 175.129 176.000 -0.437 0.000 1.089 5222 Q CA -0.533 54.912 55.803 -0.596 0.000 0.824 5222 Q CB 2.922 31.516 28.738 -0.240 0.000 1.367 5222 Q HN 0.552 nan 8.270 nan 0.000 0.443 5223 I N -0.234 120.169 120.570 -0.279 0.000 3.516 5223 I HA 0.751 4.922 4.170 0.002 0.000 0.297 5223 I C -1.457 174.669 176.117 0.015 0.000 1.139 5223 I CA -0.803 60.506 61.300 0.015 0.000 1.020 5223 I CB 2.065 40.162 38.000 0.161 0.000 1.341 5223 I HN 0.805 nan 8.210 nan 0.000 0.490 5224 S N 2.732 118.468 115.700 0.061 0.000 2.605 5224 S HA 0.464 4.935 4.470 0.002 0.000 0.324 5224 S C -1.555 173.099 174.600 0.090 0.000 0.978 5224 S CA -0.851 57.389 58.200 0.066 0.000 0.864 5224 S CB 0.544 63.781 63.200 0.062 0.000 1.095 5224 S HN 0.391 nan 8.310 nan 0.000 0.460 5225 L N 2.543 123.810 121.223 0.074 0.000 2.334 5225 L HA 0.756 5.097 4.340 0.002 0.000 0.273 5225 L C -0.004 176.987 176.870 0.201 0.000 1.013 5225 L CA -0.467 54.408 54.840 0.058 0.000 0.816 5225 L CB 1.684 43.542 42.059 -0.336 0.000 1.278 5225 L HN 0.862 nan 8.230 nan 0.000 0.431 5226 N N -0.037 118.849 118.700 0.310 0.000 2.258 5226 N HA 0.749 5.491 4.740 0.002 0.000 0.299 5226 N C -1.288 174.459 175.510 0.395 0.000 1.047 5226 N CA -0.499 52.703 53.050 0.253 0.000 0.814 5226 N CB 1.902 40.486 38.487 0.161 0.000 1.413 5226 N HN 0.289 nan 8.380 nan 0.000 0.478 5227 V N 0.847 120.929 119.914 0.280 0.000 2.966 5227 V HA 0.893 5.015 4.120 0.002 0.000 0.317 5227 V C 0.474 176.629 176.094 0.102 0.000 1.070 5227 V CA -0.608 61.830 62.300 0.229 0.000 1.008 5227 V CB 1.457 33.419 31.823 0.232 0.000 1.070 5227 V HN 0.882 nan 8.190 nan 0.000 0.457 5228 A N 2.047 124.892 122.820 0.041 0.000 2.716 5228 A HA 0.533 4.854 4.320 0.002 0.000 0.197 5228 A C -0.235 177.343 177.584 -0.010 0.000 1.118 5228 A CA -0.211 51.836 52.037 0.017 0.000 1.293 5228 A CB 0.065 19.074 19.000 0.014 0.000 1.198 5228 A HN 0.683 nan 8.150 nan 0.000 0.506 5229 K N -0.181 120.212 120.400 -0.010 0.000 2.619 5229 K HA 0.440 4.761 4.320 0.002 0.000 0.279 5229 K C -1.885 174.710 176.600 -0.009 0.000 1.071 5229 K CA -0.207 56.067 56.287 -0.022 0.000 1.039 5229 K CB 1.788 34.253 32.500 -0.057 0.000 1.392 5229 K HN 0.284 nan 8.250 nan 0.000 0.427 5230 V N 1.139 121.062 119.914 0.014 0.000 3.147 5230 V HA 0.323 4.444 4.120 0.002 0.000 0.299 5230 V C -1.547 174.573 176.094 0.043 0.000 1.302 5230 V CA -0.887 61.435 62.300 0.038 0.000 1.015 5230 V CB 2.253 34.119 31.823 0.072 0.000 1.086 5230 V HN 0.765 nan 8.190 nan 0.000 0.437 5231 D N 1.274 121.706 120.400 0.053 0.000 2.464 5231 D HA 0.517 5.158 4.640 0.002 0.000 0.243 5231 D C 1.222 177.591 176.300 0.116 0.000 1.104 5231 D CA 0.471 54.509 54.000 0.063 0.000 0.883 5231 D CB 1.512 42.338 40.800 0.043 0.000 1.050 5231 D HN 0.676 nan 8.370 nan 0.000 0.524 5232 G N 3.306 112.193 108.800 0.145 0.000 2.547 5232 G HA2 -0.366 3.595 3.960 0.002 0.000 0.221 5232 G HA3 -0.366 3.595 3.960 0.002 0.000 0.221 5232 G C 1.572 176.655 174.900 0.306 0.000 1.140 5232 G CA 0.735 45.979 45.100 0.240 0.000 0.760 5232 G HN 0.488 nan 8.290 nan 0.000 0.583 5233 R N -0.523 120.085 120.500 0.180 0.000 2.073 5233 R HA -0.051 4.290 4.340 0.002 0.000 0.234 5233 R C 2.775 179.191 176.300 0.193 0.000 1.134 5233 R CA 1.971 58.170 56.100 0.165 0.000 0.952 5233 R CB -0.293 30.066 30.300 0.097 0.000 0.850 5233 R HN 0.427 nan 8.270 nan 0.000 0.433 5234 T N -2.123 112.512 114.554 0.135 0.000 2.764 5234 T HA 0.162 4.513 4.350 0.002 0.000 0.243 5234 T C 1.176 175.879 174.700 0.005 0.000 1.065 5234 T CA 1.097 63.248 62.100 0.085 0.000 1.219 5234 T CB -0.018 68.885 68.868 0.059 0.000 0.918 5234 T HN 0.505 nan 8.240 nan 0.000 0.409 5235 G N 0.971 109.742 108.800 -0.049 0.000 2.507 5235 G HA2 -0.095 3.867 3.960 0.002 0.000 0.205 5235 G HA3 -0.095 3.867 3.960 0.002 0.000 0.205 5235 G C -0.314 174.530 174.900 -0.094 0.000 0.996 5235 G CA -0.567 44.364 45.100 -0.282 0.000 0.776 5235 G HN 0.478 nan 8.290 nan 0.000 0.532 5236 E N 1.734 121.965 120.200 0.052 0.000 1.795 5236 E HA 0.273 4.624 4.350 0.002 0.000 0.261 5236 E C 0.918 177.615 176.600 0.162 0.000 1.238 5236 E CA -0.092 56.446 56.400 0.231 0.000 1.001 5236 E CB 0.110 29.919 29.700 0.182 0.000 1.065 5236 E HN 0.710 nan 8.360 nan 0.000 0.418 5237 I N -0.543 120.111 120.570 0.140 0.000 2.301 5237 I HA 0.541 4.712 4.170 0.002 0.000 0.292 5237 I C -0.175 175.946 176.117 0.008 0.000 1.046 5237 I CA -0.560 60.795 61.300 0.090 0.000 1.282 5237 I CB 0.836 38.915 38.000 0.132 0.000 1.409 5237 I HN 0.153 nan 8.210 nan 0.000 0.484 5238 A N 4.806 127.544 122.820 -0.136 0.000 2.311 5238 A HA 1.031 5.353 4.320 0.002 0.000 0.334 5238 A C 0.225 177.483 177.584 -0.544 0.000 1.139 5238 A CA 0.083 51.870 52.037 -0.417 0.000 0.830 5238 A CB 1.401 20.250 19.000 -0.253 0.000 1.234 5238 A HN 1.132 nan 8.150 nan 0.000 0.483 5239 G N -0.901 107.430 108.800 -0.782 0.000 2.441 5239 G HA2 0.575 4.537 3.960 0.002 0.000 0.225 5239 G HA3 0.575 4.537 3.960 0.002 0.000 0.225 5239 G C -0.363 174.528 174.900 -0.014 0.000 1.200 5239 G CA 0.476 45.394 45.100 -0.303 0.000 0.947 5239 G HN 1.594 nan 8.290 nan 0.000 0.484 5240 T N -1.633 113.117 114.554 0.326 0.000 2.910 5240 T HA 0.872 5.223 4.350 0.002 0.000 0.287 5240 T C -0.683 174.339 174.700 0.536 0.000 1.050 5240 T CA -0.226 62.075 62.100 0.334 0.000 1.011 5240 T CB 2.155 71.086 68.868 0.105 0.000 1.195 5240 T HN 1.921 nan 8.240 nan 0.000 0.540 5241 F N -1.842 118.238 119.950 0.218 0.000 2.741 5241 F HA 0.899 5.427 4.527 0.002 0.000 0.313 5241 F C -1.353 174.490 175.800 0.070 0.000 1.153 5241 F CA -1.101 56.963 58.000 0.106 0.000 0.931 5241 F CB 1.224 40.243 39.000 0.032 0.000 1.335 5241 F HN 0.787 nan 8.300 nan 0.000 0.460 5242 E N 0.194 120.655 120.200 0.436 0.000 2.449 5242 E HA 0.747 5.098 4.350 0.002 0.000 0.278 5242 E C -1.877 174.935 176.600 0.353 0.000 0.992 5242 E CA -1.227 55.334 56.400 0.268 0.000 0.807 5242 E CB 2.615 32.378 29.700 0.104 0.000 1.350 5242 E HN 0.909 nan 8.360 nan 0.000 0.462 5243 S N 0.352 116.206 115.700 0.257 0.000 2.709 5243 S HA 0.204 4.676 4.470 0.002 0.000 0.305 5243 S C -1.406 173.323 174.600 0.215 0.000 0.974 5243 S CA -0.977 57.378 58.200 0.258 0.000 0.837 5243 S CB 0.912 64.369 63.200 0.428 0.000 1.032 5243 S HN 0.451 nan 8.310 nan 0.000 0.461 5244 E N 2.083 122.376 120.200 0.155 0.000 2.121 5244 E HA 0.338 4.689 4.350 0.002 0.000 0.255 5244 E C -0.323 176.385 176.600 0.181 0.000 0.906 5244 E CA -0.462 56.032 56.400 0.157 0.000 0.745 5244 E CB 1.182 30.967 29.700 0.141 0.000 1.155 5244 E HN 0.667 nan 8.360 nan 0.000 0.424 5245 Q N 2.988 122.936 119.800 0.246 0.000 2.297 5245 Q HA 0.587 4.928 4.340 0.002 0.000 0.268 5245 Q C -0.524 175.591 176.000 0.192 0.000 1.045 5245 Q CA -0.995 54.963 55.803 0.258 0.000 0.861 5245 Q CB 1.696 30.645 28.738 0.352 0.000 1.344 5245 Q HN 0.321 nan 8.270 nan 0.000 0.452 5246 L N 1.450 122.764 121.223 0.152 0.000 2.357 5246 L HA 0.337 4.678 4.340 0.002 0.000 0.273 5246 L C 0.962 177.881 176.870 0.082 0.000 1.080 5246 L CA -0.848 54.058 54.840 0.111 0.000 0.803 5246 L CB 1.304 43.406 42.059 0.072 0.000 1.174 5246 L HN 0.984 nan 8.230 nan 0.000 0.443 5247 S N 0.571 116.303 115.700 0.053 0.000 2.612 5247 S HA -0.085 4.386 4.470 0.002 0.000 0.236 5247 S C -0.020 174.524 174.600 -0.093 0.000 1.395 5247 S CA -0.101 58.084 58.200 -0.024 0.000 1.010 5247 S CB 0.104 63.267 63.200 -0.062 0.000 0.829 5247 S HN 0.713 nan 8.310 nan 0.000 0.491 5248 D N -0.150 120.129 120.400 -0.201 0.000 2.232 5248 D HA 0.264 4.905 4.640 0.002 0.000 0.242 5248 D C 0.383 176.617 176.300 -0.111 0.000 1.093 5248 D CA -0.481 53.413 54.000 -0.177 0.000 0.845 5248 D CB 1.147 41.751 40.800 -0.327 0.000 1.124 5248 D HN 0.500 nan 8.370 nan 0.000 0.467 5249 D N 2.819 123.182 120.400 -0.062 0.000 2.269 5249 D HA -0.171 4.471 4.640 0.002 0.000 0.208 5249 D C -0.120 176.218 176.300 0.065 0.000 0.963 5249 D CA 0.543 54.522 54.000 -0.035 0.000 0.864 5249 D CB 0.111 40.874 40.800 -0.063 0.000 0.936 5249 D HN 0.691 nan 8.370 nan 0.000 0.505 5250 D N 0.764 121.207 120.400 0.073 0.000 2.737 5250 D HA -0.220 4.421 4.640 0.002 0.000 0.238 5250 D C 0.457 176.817 176.300 0.100 0.000 1.157 5250 D CA 0.210 54.280 54.000 0.117 0.000 0.694 5250 D CB -0.715 40.180 40.800 0.157 0.000 1.021 5250 D HN 0.229 nan 8.370 nan 0.000 0.420 5251 M N -2.347 117.298 119.600 0.075 0.000 7.319 5251 M HA -0.232 4.250 4.480 0.002 0.000 0.151 5251 M C 1.246 177.587 176.300 0.068 0.000 0.480 5251 M CA 1.691 57.040 55.300 0.081 0.000 1.311 5251 M CB -1.997 30.674 32.600 0.120 0.000 0.421 5251 M HN 0.434 nan 8.290 nan 0.000 0.175 5252 G N 0.837 109.678 108.800 0.069 0.000 2.789 5252 G HA2 0.434 4.396 3.960 0.002 0.000 0.281 5252 G HA3 0.434 4.396 3.960 0.002 0.000 0.281 5252 G C 0.446 175.380 174.900 0.057 0.000 0.708 5252 G CA 0.744 45.879 45.100 0.058 0.000 2.067 5252 G HN 0.947 nan 8.290 nan 0.000 0.554 5253 A N 2.336 125.202 122.820 0.078 0.000 2.523 5253 A HA 0.653 4.975 4.320 0.002 0.000 0.212 5253 A C 0.399 178.065 177.584 0.136 0.000 2.213 5253 A CA -0.109 51.972 52.037 0.075 0.000 1.683 5253 A CB 0.327 19.363 19.000 0.061 0.000 1.169 5253 A HN 0.694 nan 8.150 nan 0.000 0.397 5254 H N 1.189 120.238 119.070 -0.036 0.000 2.589 5254 H HA 0.512 5.070 4.556 0.002 0.000 0.335 5254 H C -1.185 174.101 175.328 -0.070 0.000 1.019 5254 H CA -1.414 54.604 56.048 -0.051 0.000 1.213 5254 H CB -0.330 29.388 29.762 -0.073 0.000 1.472 5254 H HN 0.507 nan 8.280 nan 0.000 0.508 5255 E N 4.968 125.155 120.200 -0.021 0.000 2.900 5255 E HA -0.051 4.300 4.350 0.002 0.000 0.259 5255 E C -1.817 174.649 176.600 -0.223 0.000 0.918 5255 E CA -0.534 55.821 56.400 -0.075 0.000 0.960 5255 E CB 0.364 30.055 29.700 -0.016 0.000 0.908 5255 E HN 0.576 nan 8.360 nan 0.000 0.511 5256 P HA -0.044 nan 4.420 nan 0.000 0.273 5256 P C -0.598 176.672 177.300 -0.051 0.000 1.252 5256 P CA 0.417 63.381 63.100 -0.227 0.000 0.809 5256 P CB 0.606 32.248 31.700 -0.097 0.000 1.017 5257 H N -1.545 117.465 119.070 -0.099 0.000 2.637 5257 H HA 0.225 4.783 4.556 0.002 0.000 0.363 5257 H C -0.109 175.238 175.328 0.031 0.000 1.131 5257 H CA -0.853 55.175 56.048 -0.034 0.000 1.183 5257 H CB 1.606 31.346 29.762 -0.037 0.000 1.637 5257 H HN 0.410 nan 8.280 nan 0.000 0.531 5258 E N 2.445 122.753 120.200 0.181 0.000 2.338 5258 E HA 0.278 4.629 4.350 0.002 0.000 0.272 5258 E C -0.706 176.062 176.600 0.279 0.000 1.029 5258 E CA -0.496 56.026 56.400 0.203 0.000 0.872 5258 E CB 1.924 31.733 29.700 0.181 0.000 1.015 5258 E HN 0.072 nan 8.360 nan 0.000 0.417 5259 V N 3.168 123.217 119.914 0.225 0.000 2.531 5259 V HA 0.233 4.355 4.120 0.002 0.000 0.301 5259 V C -0.106 176.006 176.094 0.030 0.000 1.034 5259 V CA -0.857 61.530 62.300 0.144 0.000 0.865 5259 V CB 1.736 33.649 31.823 0.150 0.000 0.995 5259 V HN 0.587 nan 8.190 nan 0.000 0.424 5260 K N 5.229 125.469 120.400 -0.268 0.000 2.185 5260 K HA 0.742 5.064 4.320 0.002 0.000 0.269 5260 K C -1.377 175.037 176.600 -0.311 0.000 0.987 5260 K CA -0.478 55.593 56.287 -0.360 0.000 0.865 5260 K CB 1.104 33.054 32.500 -0.916 0.000 1.090 5260 K HN 0.652 nan 8.250 nan 0.000 0.450 5261 I N 4.499 124.946 120.570 -0.205 0.000 2.533 5261 I HA 0.207 4.379 4.170 0.002 0.000 0.290 5261 I C -0.504 175.485 176.117 -0.215 0.000 1.056 5261 I CA -0.738 60.337 61.300 -0.376 0.000 1.057 5261 I CB 2.182 39.793 38.000 -0.649 0.000 1.240 5261 I HN 0.715 nan 8.210 nan 0.000 0.423 5262 Q N 4.812 124.363 119.800 -0.414 0.000 2.587 5262 Q HA 0.954 5.295 4.340 0.002 0.000 0.293 5262 Q C -0.662 174.874 176.000 -0.773 0.000 1.083 5262 Q CA -0.918 54.524 55.803 -0.601 0.000 0.792 5262 Q CB 3.466 31.991 28.738 -0.355 0.000 1.484 5262 Q HN 0.771 nan 8.270 nan 0.000 0.446 5263 G N -0.428 107.805 108.800 -0.944 0.000 2.360 5263 G HA2 0.358 4.320 3.960 0.002 0.000 0.276 5263 G HA3 0.358 4.320 3.960 0.002 0.000 0.276 5263 G C -1.627 173.081 174.900 -0.320 0.000 1.256 5263 G CA -0.182 44.596 45.100 -0.537 0.000 0.890 5263 G HN 0.570 nan 8.290 nan 0.000 0.486 5264 V N 0.663 120.568 119.914 -0.015 0.000 2.769 5264 V HA 0.866 4.988 4.120 0.002 0.000 0.312 5264 V C -0.156 176.171 176.094 0.388 0.000 1.058 5264 V CA -0.328 62.048 62.300 0.126 0.000 0.952 5264 V CB 1.185 33.033 31.823 0.041 0.000 1.019 5264 V HN 1.172 nan 8.190 nan 0.000 0.445 5265 F N 2.355 122.461 119.950 0.260 0.000 2.790 5265 F HA 0.923 5.451 4.527 0.002 0.000 0.337 5265 F C -1.496 174.446 175.800 0.237 0.000 1.163 5265 F CA -1.450 56.707 58.000 0.262 0.000 0.997 5265 F CB 1.849 41.007 39.000 0.263 0.000 1.437 5265 F HN 0.522 nan 8.300 nan 0.000 0.512 5266 Y N 0.850 121.258 120.300 0.180 0.000 2.393 5266 Y HA 0.658 5.209 4.550 0.002 0.000 0.320 5266 Y C -2.072 173.905 175.900 0.129 0.000 1.241 5266 Y CA -1.014 57.057 58.100 -0.048 0.000 1.122 5266 Y CB 0.980 39.386 38.460 -0.091 0.000 1.322 5266 Y HN 1.250 nan 8.280 nan 0.000 0.441 5267 A N 3.341 125.921 122.820 -0.400 0.000 2.475 5267 A HA 0.806 5.127 4.320 0.002 0.000 0.301 5267 A C -1.272 176.002 177.584 -0.517 0.000 1.059 5267 A CA -0.276 51.436 52.037 -0.543 0.000 0.710 5267 A CB 1.349 20.156 19.000 -0.321 0.000 1.288 5267 A HN 1.426 nan 8.150 nan 0.000 0.408 5268 S N 2.658 118.086 115.700 -0.453 0.000 2.640 5268 S HA 0.616 5.088 4.470 0.002 0.000 0.320 5268 S C 0.049 174.553 174.600 -0.160 0.000 1.097 5268 S CA -0.710 57.361 58.200 -0.215 0.000 1.092 5268 S CB 0.224 63.350 63.200 -0.122 0.000 0.988 5268 S HN 0.597 nan 8.310 nan 0.000 0.470 5269 I N 1.963 122.414 120.570 -0.198 0.000 3.112 5269 I HA 0.460 4.631 4.170 0.002 0.000 0.284 5269 I C 0.734 176.792 176.117 -0.098 0.000 1.227 5269 I CA 0.231 61.425 61.300 -0.177 0.000 1.369 5269 I CB -0.229 37.535 38.000 -0.393 0.000 1.376 5269 I HN 0.997 nan 8.210 nan 0.000 0.608 5270 E N 3.124 123.374 120.200 0.083 0.000 2.472 5270 E HA 0.355 4.706 4.350 0.002 0.000 0.290 5270 E C -2.957 173.717 176.600 0.125 0.000 1.059 5270 E CA -1.112 55.358 56.400 0.116 0.000 0.861 5270 E CB 2.261 31.985 29.700 0.041 0.000 1.213 5270 E HN 0.232 nan 8.360 nan 0.000 0.425 5271 P HA 0.000 nan 4.420 nan 0.000 0.216 5271 P CA 0.000 63.000 63.100 -0.167 0.000 0.800 5271 P CB 0.000 31.608 31.700 -0.153 0.000 0.726